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MFCD08235221 molecular structure
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1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

ChemBase ID: 100456
Molecular Formular: C12H13F3N2O2
Molecular Mass: 274.2390296
Monoisotopic Mass: 274.09291233
SMILES and InChIs

SMILES:
n1c(cccc1C(F)(F)F)N1CCC(CC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCN(CC1)c1cccc(n1)C(F)(F)F
InChI:
InChI=1S/C12H13F3N2O2/c13-12(14,15)9-2-1-3-10(16-9)17-6-4-8(5-7-17)11(18)19/h1-3,8H,4-7H2,(H,18,19)
InChIKey:
BZPFAFUAKAKTFP-UHFFFAOYSA-N

Cite this record

CBID:100456 http://www.chembase.cn/molecule-100456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
Synonyms
1-[6-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid 97%
MDL Number
MFCD08235221
PubChem SID
162087396
PubChem CID
26986141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26986141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.081792  H Acceptors
H Donor LogD (pH = 5.5) 1.3059292 
LogD (pH = 7.4) -0.35057417  Log P 2.5314796 
Molar Refractivity 62.6268 cm3 Polarizability 22.709122 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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