Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H8FNO2

Suppliers	Catalog Number
Apollo Scientific	PC5479

Database	Data ID
PubChem	67623

M. W.

169.1530232

CAS

Similarity

N/A

ID: 98402

4,6-difluoro-2,3-dihydro-1H-inden-1-one

$$$$ Data

M. F.

C9H6F2O

Suppliers	Catalog Number
Apollo Scientific	PC5481
Enamine	EN300-115420
A&J Pharmtech	AJA-O32240

Database	Data ID
PubChem	10953920

M. W.

168.1401464

CAS

162548-73-4

Similarity

N/A

ID: 98403

1-(3-fluorophenyl)-1,4-diazepane hydrochloride

$$$$ Data

M. F.

C11H16ClFN2

Suppliers	Catalog Number
Alfa Aesar	H51686
Apollo Scientific	PC5482

Database	Data ID
PubChem	16119677

M. W.

230.7095432

CAS

934991-99-8

Similarity

N/A

ID: 98404

2-chloro-5-(trifluoromethyl)pyridine-3,4-dicarboxylic acid

$$$$ Data

M. F.

C8H3ClF3NO4

Suppliers	Catalog Number
Apollo Scientific	PC5483

Database	Data ID
PubChem	2778416

M. W.

269.5619296

CAS

Similarity

N/A

ID: 98405

4-fluoro-2-iodobenzonitrile

$$$$ Data

M. F.

C7H3FIN

Suppliers	Catalog Number
Apollo Scientific	PC5485
Bide Pharmatech	BD227124

Database	Data ID
PubChem	26985934

M. W.

247.0082932

CAS

1031929-20-0

Similarity

N/A

ID: 98406

3-bromo-5-(trifluoromethyl)benzonitrile

$$$$ Data

M. F.

C8H3BrF3N

Suppliers	Catalog Number
Apollo Scientific	PC5486
Enamine	EN300-126351

Database	Data ID
PubChem	11593995

M. W.

250.0153296

CAS

691877-03-9

Similarity

N/A

ID: 98407

2-ethoxy-1,3-difluorobenzene

$$$$ Data

M. F.

C8H8F2O

Suppliers	Catalog Number
Apollo Scientific	PC5487

Database	Data ID
PubChem	17968609

M. W.

158.1453264

CAS

Similarity

N/A

ID: 98408

1-bromo-4-butoxy-2,3-difluorobenzene

$$$$ Data

M. F.

C10H11BrF2O

Suppliers	Catalog Number
Apollo Scientific	PC5488
Bide Pharmatech	BD57462

Database	Data ID
PubChem	17808716

M. W.

265.0945464

CAS

247176-22-3

Similarity

N/A

ID: 98409

N-[(4-fluorophenyl)methyl]acetamide

$$$$ Data

M. F.

C9H10FNO

Suppliers	Catalog Number
Apollo Scientific	PC5491

Database	Data ID
PubChem	3532104

M. W.

167.1802032

CAS

Similarity

N/A

ID: 98410

2-chloro-N-{4-[(trifluoromethyl)sulfanyl]phenyl}acetamide

$$$$ Data

M. F.

C9H7ClF3NOS

Suppliers	Catalog Number
Apollo Scientific	PC5492

Database	Data ID
PubChem	4424419

M. W.

269.6711896

CAS

Similarity

N/A

ID: 98411

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

$$$$ Data

M. F.

C10H14BF3N2O2

Suppliers	Catalog Number
Sigma Aldrich	715441
Apollo Scientific	PC5494

Database	Data ID
PubChem	45933666

M. W.

262.0365696

CAS

1218790-40-9

Similarity

N/A

ID: 98412

5-amino-2-fluoropyridine-4-carboxylic acid

$$$$ Data

M. F.

C6H5FN2O2

Suppliers	Catalog Number
Apollo Scientific	PC5496
Bide Pharmatech	BD18836
A&J Pharmtech	AJA-O34746

Database	Data ID
PubChem	2762511

M. W.

156.1145032

CAS

171178-43-1

Similarity

N/A

ID: 98413

(2R)-1,1,1-trifluoropropan-2-amine

$$$$ Data

M. F.

C3H6F3N

Suppliers	Catalog Number
Apollo Scientific	PC5497

Database	Data ID
PubChem	10964446

M. W.

113.0816496

CAS

125278-10-6

Similarity

N/A

ID: 98414

3-(2,4-difluorophenoxy)propanoic acid

$$$$ Data

M. F.

C9H8F2O3

Suppliers	Catalog Number
Apollo Scientific	PC5504
Enamine	EN300-51375

Database	Data ID
PubChem	302884

M. W.

202.1548264

CAS

777-28-6

Similarity

N/A

ID: 98415

2-methoxy-6-(trifluoromethyl)benzoic acid

$$$$ Data

M. F.

C9H7F3O3

Suppliers	Catalog Number
Alfa Aesar	H32789
Apollo Scientific	PC5505

Database	Data ID
PubChem	15017533

M. W.

220.1452896

CAS

119692-41-0

Similarity

N/A

ID: 98416

3-bromo-5-fluoro-1H-indazole

$$$$ Data

M. F.

C7H4BrFN2

Suppliers	Catalog Number
Apollo Scientific	PC5508

Database	Data ID
PubChem	24728238

M. W.

215.0224632

CAS

885519-08-4

Similarity

N/A

ID: 98417

3-bromo-6-fluoro-1H-indazole

$$$$ Data

M. F.

C7H4BrFN2

Suppliers	Catalog Number
Apollo Scientific	PC5509
Bide Pharmatech	BD168075

Database	Data ID
PubChem	24728216

M. W.

215.0224632

CAS

885522-04-3

Similarity

N/A

ID: 98418

[4-(methylsulfanyl)phenyl](phenyl)methyl-$l^{4}-sulfanyl trifluoromethanesulfona...

$$$$ Data

M. F.

C15H15F3O3S3

Suppliers	Catalog Number
Apollo Scientific	PC5513

Database	Data ID
PubChem	2782389

M. W.

396.4680096

CAS

Similarity

N/A

ID: 98419

lithium(1+) ion 2,2-difluoroacetate

$$$$ Data

M. F.

C2HF2LiO2

Suppliers	Catalog Number
Apollo Scientific	PC5514

Database	Data ID
PubChem	23681257

M. W.

101.9659464

CAS

74956-94-8

Similarity

N/A

ID: 98420

6-fluoro-3-iodo-1H-indazole

$$$$ Data

M. F.

C7H4FIN2

Suppliers	Catalog Number
Apollo Scientific	PC5521
Bide Pharmatech	BD167703
A&J Pharmtech	AJA-O23747

Database	Data ID
PubChem	24728217

M. W.

262.0229332

CAS

885522-07-6

Similarity

N/A

ID: 98421

6-fluoro-5-nitro-1H-indazole

$$$$ Data

M. F.

C7H4FN3O2

Suppliers	Catalog Number
Apollo Scientific	PC5531
Bide Pharmatech	BD163090

Database	Data ID
PubChem	45933667

M. W.

181.1239632

CAS

633327-51-2

Similarity

N/A

ID: 98422

1-pentafluorobenzoyl-1H-imidazole

$$$$ Data

M. F.

C10H3F5N2O

Suppliers	Catalog Number
Alfa Aesar	L00700
Apollo Scientific	PC5534

Database	Data ID
PubChem	100829

M. W.

262.135636

CAS

75641-06-4

Similarity

N/A

ID: 98423

1-(4-fluorophenyl)-2-methylpropan-2-ol

$$$$ Data

M. F.

C10H13FO

Suppliers	Catalog Number
Apollo Scientific	PC5535
Chemik	CHH20567

Database	Data ID
PubChem	520425

M. W.

168.2080232

CAS

2928-17-8

Similarity

N/A

ID: 98424

(pentafluorophenyl)methyl prop-2-enoate

$$$$ Data

M. F.

C10H5F5O2

Suppliers	Catalog Number
Apollo Scientific	PC5537

Database	Data ID
PubChem	2775925

M. W.

252.137516

CAS

153614-61-0

Similarity

N/A

ID: 98425

methyl 2,5-difluorobenzoate

$$$$ Data

M. F.

C8H6F2O2

Suppliers	Catalog Number
Sigma Aldrich	594822
Apollo Scientific	PC5541
Bide Pharmatech	BD236585

Database	Data ID
PubChem	2779364

M. W.

172.1288464

CAS

362601-90-9

Similarity

N/A

ID: 98426

2-[(trifluoromethyl)sulfanyl]benzaldehyde

$$$$ Data

M. F.

C8H5F3OS

Suppliers	Catalog Number
Apollo Scientific	PC5544

Database	Data ID
PubChem	2777842

M. W.

206.1849096

CAS

57830-48-5

Similarity

N/A

ID: 98427

4-nitro-3-(trifluoromethyl)benzoic acid

$$$$ Data

M. F.

C8H4F3NO4

Suppliers	Catalog Number
Sigma Aldrich	638714
Apollo Scientific	PC5546

Database	Data ID
PubChem	16217753

M. W.

235.1168696

CAS

320-38-7

Similarity

N/A

ID: 98428

3-fluoro-4-(trifluoromethoxy)aniline

$$$$ Data

M. F.

C7H5F4NO

Suppliers	Catalog Number
Alfa Aesar	H32561
Apollo Scientific	PC5548

Database	Data ID
PubChem	19436618

M. W.

195.1143128

CAS

1017779-69-9

Similarity

N/A

ID: 98429

3-bromo-2-hydroxy-5-(trifluoromethyl)benzaldehyde

$$$$ Data

M. F.

C8H4BrF3O2

Suppliers	Catalog Number
Apollo Scientific	PC5549

Database	Data ID
PubChem	2782747

M. W.

269.0153696

CAS

Similarity

N/A

ID: 98430

(4-chloro-2-fluorophenyl)(iodo)zinc

$$$$ Data

M. F.

C6H3ClFIZn

Suppliers	Catalog Number
Apollo Scientific	PC5552

Database	Data ID
PubChem	2778420

M. W.

321.8238932

CAS

Similarity

N/A

ID: 98431

bromo(3-cyano-4-fluorophenyl)zinc

$$$$ Data

M. F.

C7H3BrFNZn

Suppliers	Catalog Number
Apollo Scientific	PC5553

Database	Data ID
PubChem	2778422

M. W.

265.3878232

CAS

Similarity

N/A

ID: 98432

2,2-difluoro-2-(pyridin-2-yl)acetamide

$$$$ Data

M. F.

C7H6F2N2O

Suppliers	Catalog Number
Apollo Scientific	PC5554

Database	Data ID
PubChem	45933668

M. W.

172.1321464

CAS

Similarity

N/A

ID: 98433

(pentafluorophenyl)methyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C11H7F5O2

Suppliers	Catalog Number
Apollo Scientific	PC5555

Database	Data ID
PubChem	2775936

M. W.

266.164096

CAS

Similarity

N/A

ID: 98434

2,2-difluoro-2-(pyridin-2-yl)acetohydrazide

$$$$ Data

M. F.

C7H7F2N3O

Suppliers	Catalog Number
Apollo Scientific	PC5557

Database	Data ID
PubChem	45933669

M. W.

187.1467864

CAS

Similarity

N/A

ID: 98435

2,2-difluoro-2-(pyridin-2-yl)acetonitrile

$$$$ Data

M. F.

C7H4F2N2

Suppliers	Catalog Number
Apollo Scientific	PC5559

Database	Data ID
PubChem	45933670

M. W.

154.1168664

CAS

Similarity

N/A

ID: 98436

2,2-difluoro-2-(pyridin-2-yl)acetic acid

$$$$ Data

M. F.

C7H5F2NO2

Suppliers	Catalog Number
Apollo Scientific	PC5560

Database	Data ID
PubChem	22185152

M. W.

173.1169064

CAS

Similarity

N/A

ID: 98437

tert-butyl 4-[2,2-difluoro-2-(pyridin-2-yl)acetyl]piperazine-1-carboxylate

$$$$ Data

M. F.

C16H21F2N3O3

Suppliers	Catalog Number
Apollo Scientific	PC5563

Database	Data ID
PubChem	45933671

M. W.

341.3530464

CAS

Similarity

N/A

ID: 98438

2,2-difluoro-2-(pyridin-2-yl)ethan-1-ol

$$$$ Data

M. F.

C7H7F2NO

Suppliers	Catalog Number
Apollo Scientific	PC5565

Database	Data ID
PubChem	9942216

M. W.

159.1333864

CAS

Similarity

N/A

ID: 98439

1,1,1,2,3,4,4,4-octafluoro-2,3-bis(trifluoromethyl)butane

$$$$ Data

M. F.

C6F14

Suppliers	Catalog Number
Apollo Scientific	PC5567

Database	Data ID
PubChem	520741

M. W.

338.0418448

CAS

354-96-1

Similarity

N/A

ID: 98440

1,2,2-trifluoropropane

$$$$ Data

M. F.

C3H5F3

Suppliers	Catalog Number
Apollo Scientific	PC5568

Database	Data ID
PubChem	13394808

M. W.

98.0670096

CAS

811-94-9

Similarity

N/A

ID: 98441

1,1,1,3-tetrafluorobutane

$$$$ Data

M. F.

C4H6F4

Suppliers	Catalog Number
Apollo Scientific	PC5569

Database	Data ID
PubChem	15914919

M. W.

130.0840528

CAS

86884-13-1

Similarity

N/A

ID: 98442

1,1,1,3,3-pentafluoro-3-methoxypropane

$$$$ Data

M. F.

C4H5F5O

Suppliers	Catalog Number
Apollo Scientific	PC5571

Database	Data ID
PubChem	2782397

M. W.

164.073916

CAS

Similarity

N/A

ID: 98443

pentafluoroprop-1-en-2-yl benzoate

$$$$ Data

M. F.

C10H5F5O2

Suppliers	Catalog Number
Apollo Scientific	PC5572

Database	Data ID
PubChem	2782398

M. W.

252.137516

CAS

Similarity

N/A

ID: 98444

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

$$$$ Data

M. F.

C11H13F3N4O

Suppliers	Catalog Number
Apollo Scientific	PC5573

Database	Data ID
PubChem	2777795

M. W.

274.2423296

CAS

Similarity

N/A

ID: 98445

pentafluoroprop-1-en-2-yl 2,2-dimethylpropanoate

$$$$ Data

M. F.

C8H9F5O2

Suppliers	Catalog Number
Apollo Scientific	PC5577

Database	Data ID
PubChem	2782395

M. W.

232.147876

CAS

Similarity

N/A

ID: 98446

1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane; h...

$$$$ Data

M. F.

C21F34

Suppliers	Catalog Number
Apollo Scientific	PC5578

Database	Data ID
PubChem	2782399

M. W.

898.1704088

CAS

69064-33-1

Similarity

N/A

ID: 98447

1,1,1,2,6,6,6-heptafluoro-3,4-bis(trifluoromethyl)hexa-2,4-diene

$$$$ Data

M. F.

C8HF13

Suppliers	Catalog Number
Apollo Scientific	PC5579

Database	Data ID
PubChem	52991877

M. W.

344.0727816

CAS

Similarity

N/A

ID: 98448

1,2,4,5-tetrafluoro-3,6-bis(2,2,2-trifluoroethoxy)benzene

$$$$ Data

M. F.

C10H4F10O2

Suppliers	Catalog Number
Apollo Scientific	PC5598

Database	Data ID
PubChem	2782461

M. W.

346.121592

CAS

6715-31-7

Similarity

N/A

ID: 98449

1,1,3,3-tetrafluoropropane

$$$$ Data

M. F.

C3H4F4

Suppliers	Catalog Number
Apollo Scientific	PC5601

Database	Data ID
PubChem	10154032

M. W.

116.0574728

CAS

66794-30-7

Similarity

N/A

ID: 98450

5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid

$$$$ Data

M. F.

C7H5F3O3

Suppliers	Catalog Number
Maybridge	CC00701
Apollo Scientific	PC5608
A&J Pharmtech	AJA-O7301

Database	Data ID
PubChem	2782183

M. W.

194.1080096

CAS

17515-74-1

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified