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

• ChemBase ID: 258176
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(c(C(F)(F)F)cccn1)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)9-4-1-5-16-10(9)17-6-2-3-8(7-17)11(18)19/h1,4-5,8H,2-3,6-7H2,(H,18,19)
• InChIKey: ZLGAIZATGMSSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02091543
• PubChem SID: 164314086
• PubChem CID: 16793513

CALCULATED PROPERTIES

• Acid pKa: 3.9687126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96102875
• LogD (pH = 7.4): -0.4752381
• Log P: 1.1325316
• Molar Refractivity: 62.8448 cm^3
• Polarizability: 22.70675 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%