1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 93710
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: n1cccc(c1N1CCC(CC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-2-1-5-16-10(9)17-6-3-8(4-7-17)11(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19)
• InChIKey: BGNKYDHEZJLXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[3-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 162104911
• PubChem CID: 11288815

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9930573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81537664
• LogD (pH = 7.4): -0.62401515
• Log P: 0.9861658
• Molar Refractivity: 62.9988 cm^3
• Polarizability: 22.706774 Å^3
• Polar Surface Area: 53.43 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant