6-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 811656
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: OC(=O)c1ccc(nc1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)20-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: CMFMUUMHVQNJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(TRIFLUOROMETHOXY)PHENYL]NICOTINIC ACID

Database IDs

• CAS Number: 851266-73-4

CALCULATED PROPERTIES

• Acid pKa: 3.943522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1182888
• LogD (pH = 7.4): 0.59076357
• Log P: 3.5187507
• Molar Refractivity: 58.9918 cm^3
• Polarizability: 24.530106 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%