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

• ChemBase ID: 811655
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: n1cc(ccc1c1cc(ccc1)OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)20-10-3-1-2-8(6-10)11-5-4-9(7-17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: LPRMIDAWXMTKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 197847-91-9

CALCULATED PROPERTIES

• Acid pKa: 3.889447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1161883
• LogD (pH = 7.4): 0.58927166
• Log P: 3.585818
• Molar Refractivity: 58.9918 cm^3
• Polarizability: 24.532274 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%