6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 43443
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: C1CC(CCN1c1ncc(cc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-3-5-17(6-4-9)10-2-1-8(7-16-10)11(18)19/h1-2,7,9H,3-6H2,(H,18,19)
• InChIKey: MARHVBGXLKSCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(Trifluoromethyl)piperidino]nicotinic acid

Database IDs

• MDL Number: MFCD10758091
• PubChem SID: 162048206
• PubChem CID: 25918957

CALCULATED PROPERTIES

• Acid pKa: 1.9780569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8144285
• LogD (pH = 7.4): -0.14033014
• Log P: 0.8685218
• Molar Refractivity: 63.4479 cm^3
• Polarizability: 22.695936 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%