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

• ChemBase ID: 811653
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: n1cc(ccc1c1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: WEFXRGANGGHEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(TRIFLUOROMETHYL)PHENYL]PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 253315-23-0

CALCULATED PROPERTIES

• Acid pKa: 3.9194593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5642481
• LogD (pH = 7.4): 0.036895383
• Log P: 2.9951203
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.765211 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%