2-(bromodifluoromethyl)quinoline

• ChemBase ID: 798954
• Molecular Formular: C10H6BrF2N
• Molecular Mass: 258.0621464
• Monoisotopic Mass: 256.96516764
• SMILES: c1cc2c(cc1)ccc(n2)C(F)(F)Br
• Canonical SMILES: FC(c1ccc2c(n1)cccc2)(Br)F
• InChI: InChI=1S/C10H6BrF2N/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)14-9/h1-6H
• InChIKey: FYXFZXQUHKHRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromodifluoromethyl)quinoline
• IUPAC Traditional name: 2-(bromodifluoromethyl)quinoline
• Synonyms: 2-(bromodifluoromethyl)-quinoline

Database IDs

• CAS Number: 264920-38-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.75161
• LogD (pH = 7.4): 3.7516582
• Log P: 3.7516587
• Molar Refractivity: 53.2243 cm^3
• Polarizability: 20.99839 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%