1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 22060
• Molecular Formular: C12H12ClF3N2O2
• Molecular Mass: 308.6840896
• Monoisotopic Mass: 308.05393997
• SMILES: c1(cnc(c(c1)Cl)N1CCCC(C1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O2/c13-9-4-8(12(14,15)16)5-17-10(9)18-3-1-2-7(6-18)11(19)20/h4-5,7H,1-3,6H2,(H,19,20)
• InChIKey: FMUGSQNBMMNPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-3-carboxylic acid; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD05664789
• PubChem SID: 160985367
• PubChem CID: 19624587

CALCULATED PROPERTIES

• Acid pKa: 3.909389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3360984
• LogD (pH = 7.4): -0.14860196
• Log P: 2.5488946
• Molar Refractivity: 67.6496 cm^3
• Polarizability: 24.718712 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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false