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

• ChemBase ID: 811629
• Molecular Formular: C14H7F6NO2
• Molecular Mass: 335.2012992
• Monoisotopic Mass: 335.03809779
• SMILES: OC(=O)c1cc(cnc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1cncc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO2/c15-13(16,17)10-2-7(3-11(4-10)14(18,19)20)8-1-9(12(22)23)6-21-5-8/h1-6H,(H,22,23)
• InChIKey: HHJDYJOZLDPADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9726274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.044346
• LogD (pH = 7.4): 0.52432835
• Log P: 3.4273715
• Molar Refractivity: 68.2409 cm^3
• Polarizability: 25.222414 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%