4-fluoro-2-(trifluoromethyl)pyridine

• ChemBase ID: 806659
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: n1c(cc(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-4-1-2-11-5(3-4)6(8,9)10/h1-3H
• InChIKey: BBVVWHSYFPKMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-fluoro-2-(trifluoromethyl)pyridine
• Synonyms: 4-FLUORO-2-TRIFLUOROMETHYL-PYRIDINE

Database IDs

• CAS Number: 850246-04-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1619585
• LogD (pH = 7.4): 2.161974
• Log P: 2.1619742
• Molar Refractivity: 29.7192 cm^3
• Polarizability: 10.680882 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%