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

• ChemBase ID: 814106
• Molecular Formular: C7H4BrClF3N
• Molecular Mass: 274.4655696
• Monoisotopic Mass: 272.91677347
• SMILES: n1c(cc(cc1C(F)(F)F)Br)CCl
• Canonical SMILES: ClCc1cc(Br)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H4BrClF3N/c8-4-1-5(3-9)13-6(2-4)7(10,11)12/h1-2H,3H2
• InChIKey: ABMPOKYCZBGPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(chloromethyl)-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-bromo-2-(chloromethyl)-6-(trifluoromethyl)pyridine
• Synonyms: 4-bromo-2-(chloromethyl)-6-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1196147-43-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4567385
• LogD (pH = 7.4): 3.4567387
• Log P: 3.4567387
• Molar Refractivity: 46.4703 cm^3
• Polarizability: 17.65607 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%