1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one

• ChemBase ID: 96177
• Molecular Formular: C23H17BrF4O2
• Molecular Mass: 481.2774928
• Monoisotopic Mass: 480.03480466
• SMILES: O=C(c1cc(ccc1OCc1ccccc1)F)C(Cc1ccc(cc1)C(F)(F)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C(Cc1ccc(cc1)C(F)(F)F)Br)OCc1ccccc1
• InChI: InChI=1S/C23H17BrF4O2/c24-20(12-15-6-8-17(9-7-15)23(26,27)28)22(29)19-13-18(25)10-11-21(19)30-14-16-4-2-1-3-5-16/h1-11,13,20H,12,14H2
• InChIKey: PKSUPQVRZCWNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one
• Synonyms: 1-[2-(benzyloxy)-5-fluorophenyl]-2-bromo-3-[4-(trifluoromethyl)phenyl]propan-1-one

Database IDs

• MDL Number: MFCD00277923
• PubChem SID: 162082826
• PubChem CID: 2781084

CALCULATED PROPERTIES

• Acid pKa: 15.2715025
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0661755
• LogD (pH = 7.4): 7.0661755
• Log P: 7.0661755
• Molar Refractivity: 110.5763 cm^3
• Polarizability: 41.12272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false