[2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl]methanol

• ChemBase ID: 795988
• Molecular Formular: C17H13BrFNO
• Molecular Mass: 346.1936232
• Monoisotopic Mass: 345.01645426
• SMILES: C(O)c1c2c(ccc(c2)F)nc(c1C)c1ccc(cc1)Br
• Canonical SMILES: OCc1c(C)c(nc2c1cc(F)cc2)c1ccc(cc1)Br
• InChI: InChI=1S/C17H13BrFNO/c1-10-15(9-21)14-8-13(19)6-7-16(14)20-17(10)11-2-4-12(18)5-3-11/h2-8,21H,9H2,1H3
• InChIKey: MJVCEBIIIUEIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl]methanol
• IUPAC Traditional name: [2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl]methanol
• Synonyms: (2-(4-bromophenyl)-6-fluoro-3-methylquinolin-4-yl)methanol

CALCULATED PROPERTIES

• Acid pKa: 15.03097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.819481
• LogD (pH = 7.4): 4.821477
• Log P: 4.821502
• Molar Refractivity: 84.4398 cm^3
• Polarizability: 34.4133 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%