6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carboxylic acid

• ChemBase ID: 811531
• Molecular Formular: C14H7F6NO2
• Molecular Mass: 335.2012992
• Monoisotopic Mass: 335.03809779
• SMILES: n1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)10-2-1-3-11(21-10)12(22)23/h1-6H,(H,22,23)
• InChIKey: JGSFCKHPCIOJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
• Synonyms: 6-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 887982-70-9

CALCULATED PROPERTIES

• Acid pKa: 0.9402883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6864696
• LogD (pH = 7.4): 1.2693847
• Log P: 3.443425
• Molar Refractivity: 67.4969 cm^3
• Polarizability: 25.228691 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%