4-bromo-2-fluoro-6-(trifluoromethyl)pyridine

• ChemBase ID: 801208
• Molecular Formular: C6H2BrF4N
• Molecular Mass: 243.9843928
• Monoisotopic Mass: 242.93067395
• SMILES: n1c(cc(cc1C(F)(F)F)Br)F
• Canonical SMILES: Brc1cc(F)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H2BrF4N/c7-3-1-4(6(9,10)11)12-5(8)2-3/h1-2H
• InChIKey: PXXIVSBOMMDPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-bromo-2-fluoro-6-(trifluoromethyl)pyridine
• Synonyms: 4-BROMO-2-FLUORO-6-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 1227598-78-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3246574
• LogD (pH = 7.4): 3.3246574
• Log P: 3.3246574
• Molar Refractivity: 38.3567 cm^3
• Polarizability: 13.955507 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%