6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 811652
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: OC(=O)c1ccc(nc1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-3-1-2-8(6-10)11-5-4-9(7-17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: VPAPSEYKVPULKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-(3-TRIFLUOROMETHYLPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887976-13-8

CALCULATED PROPERTIES

• Acid pKa: 3.9054375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5637754
• LogD (pH = 7.4): 0.03654132
• Log P: 3.012665
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.766088 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%