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

• ChemBase ID: 811611
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: OC(=O)c1cc(cnc1)c1c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)11-4-2-1-3-10(11)8-5-9(12(18)19)7-17-6-8/h1-7H,(H,18,19)
• InChIKey: PCDJSPQHMSCSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-(2-TRIFLUOROMETHYLPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887973-54-8

CALCULATED PROPERTIES

• Acid pKa: 3.942909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1637709
• LogD (pH = 7.4): -0.35502657
• Log P: 2.5794373
• Molar Refractivity: 62.2672 cm^3
• Polarizability: 23.767473 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%