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950603-35-7 molecular structure
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1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

ChemBase ID: 97130
Molecular Formular: C9H10F3N3O2S
Molecular Mass: 281.2548096
Monoisotopic Mass: 281.04458224
SMILES and InChIs

SMILES:
s1c(nnc1N1CCC(CC1)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)C1CCN(CC1)c1nnc(s1)C(F)(F)F
InChI:
InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-13-14-8(18-7)15-3-1-5(2-4-15)6(16)17/h5H,1-4H2,(H,16,17)
InChIKey:
PWQMNLMMMCREOV-UHFFFAOYSA-N

Cite this record

CBID:97130 http://www.chembase.cn/molecule-97130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
Synonyms
1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
CAS Number
950603-35-7
MDL Number
MFCD11101440
PubChem SID
162083745
PubChem CID
33589561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33589561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.922125  H Acceptors
H Donor LogD (pH = 5.5) 0.28469202 
LogD (pH = 7.4) -1.3329414  Log P 1.8690897 
Molar Refractivity 59.1239 cm3 Polarizability 20.887388 Å3
Polar Surface Area 66.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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