2-bromo-6-[4-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 797407
• Molecular Formular: C12H7BrF3N
• Molecular Mass: 302.0898896
• Monoisotopic Mass: 300.97139589
• SMILES: n1c(cccc1c1ccc(cc1)C(F)(F)F)Br
• Canonical SMILES: FC(c1ccc(cc1)c1cccc(n1)Br)(F)F
• InChI: InChI=1S/C12H7BrF3N/c13-11-3-1-2-10(17-11)8-4-6-9(7-5-8)12(14,15)16/h1-7H
• InChIKey: DRDUGYIPUFVJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[4-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 2-bromo-6-[4-(trifluoromethyl)phenyl]pyridine
• Synonyms: 2-BroMo-6-(4-(trifluoroMethyl)phenyl)pyridine

Database IDs

• CAS Number: 637352-38-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6407638
• LogD (pH = 7.4): 4.640772
• Log P: 4.6407723
• Molar Refractivity: 63.104 cm^3
• Polarizability: 24.31919 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%