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

• ChemBase ID: 51452
• Molecular Formular: C6H2BrF4N
• Molecular Mass: 243.9843928
• Monoisotopic Mass: 242.93067395
• SMILES: c1(c(ccc(n1)C(F)(F)F)Br)F
• Canonical SMILES: Brc1ccc(nc1F)C(F)(F)F
• InChI: InChI=1S/C6H2BrF4N/c7-3-1-2-4(6(9,10)11)12-5(3)8/h1-2H
• InChIKey: PUNDNGJEKNNZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-6-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-2-fluoro-6-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD11226613
• PubChem SID: 162056215
• PubChem CID: 45790561

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: 13.964691 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%