2-bromo-3-fluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 802689
• Molecular Formular: C6H2BrF4N
• Molecular Mass: 243.9843928
• Monoisotopic Mass: 242.93067395
• SMILES: n1c(c(cc(c1)C(F)(F)F)F)Br
• Canonical SMILES: Brc1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C6H2BrF4N/c7-5-4(8)1-3(2-12-5)6(9,10)11/h1-2H
• InChIKey: DNVIECHQUYQOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-3-fluoro-5-(trifluoromethyl)pyridine
• Synonyms: 2-BROMO-3-FLUORO-5-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 89402-29-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7503984
• LogD (pH = 7.4): 2.7503984
• Log P: 2.7503984
• Molar Refractivity: 38.5562 cm^3
• Polarizability: 14.003312 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%