6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 811670
• Molecular Formular: C14H7F6NO2
• Molecular Mass: 335.2012992
• Monoisotopic Mass: 335.03809779
• SMILES: OC(=O)c1ccc(nc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO2/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)11-2-1-7(6-21-11)12(22)23/h1-6H,(H,22,23)
• InChIKey: MMTVUCXSTASRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 887976-37-6

CALCULATED PROPERTIES

• Acid pKa: 3.889643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4410913
• LogD (pH = 7.4): 0.9139968
• Log P: 3.9105606
• Molar Refractivity: 67.8689 cm^3
• Polarizability: 25.22399 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%