1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 54014
• Molecular Formular: C12H12ClF3N2O2
• Molecular Mass: 308.6840896
• Monoisotopic Mass: 308.05393997
• SMILES: c1c(nc(cc1C(F)(F)F)N1CCC(CC1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O2/c13-9-5-8(12(14,15)16)6-10(17-9)18-3-1-7(2-4-18)11(19)20/h5-7H,1-4H2,(H,19,20)
• InChIKey: OTVNMAFWDRWJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 6'-Chloro-4'-trifluoromethyl-3,4,5,6-tetrahydro-2 H-[1,2']bipyridinyl-4-carboxylic acid

Database IDs

• MDL Number: MFCD15142776
• PubChem SID: 162058777
• PubChem CID: 56832323

CALCULATED PROPERTIES

• Acid pKa: 3.683004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4032042
• LogD (pH = 7.4): -0.08487422
• Log P: 3.0829892
• Molar Refractivity: 68.8649 cm^3
• Polarizability: 24.75582 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+%