2-bromo-6-[3-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 796552
• Molecular Formular: C12H7BrF3N
• Molecular Mass: 302.0898896
• Monoisotopic Mass: 300.97139589
• SMILES: n1c(cccc1c1cc(ccc1)C(F)(F)F)Br
• Canonical SMILES: Brc1cccc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H7BrF3N/c13-11-6-2-5-10(17-11)8-3-1-4-9(7-8)12(14,15)16/h1-7H
• InChIKey: PDZLRCAIJKFHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[3-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 2-bromo-6-[3-(trifluoromethyl)phenyl]pyridine
• Synonyms: 2-BroMo-6-(3-(trifluoroMethyl)phenyl)pyridine

Database IDs

• CAS Number: 180606-07-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.640764
• LogD (pH = 7.4): 4.640772
• Log P: 4.6407723
• Molar Refractivity: 63.104 cm^3
• Polarizability: 24.320038 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%