2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 120397
• Molecular Formular: C15H12BrFO2
• Molecular Mass: 323.1569832
• Monoisotopic Mass: 322.00046984
• SMILES: C(=O)(c1cc(c(cc1)OC)F)C(c1ccccc1)Br
• Canonical SMILES: COc1ccc(cc1F)C(=O)C(c1ccccc1)Br
• InChI: InChI=1S/C15H12BrFO2/c1-19-13-8-7-11(9-12(13)17)15(18)14(16)10-5-3-2-4-6-10/h2-9,14H,1H3
• InChIKey: QYJSFUBOTZZDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone
• Synonyms: 2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone

Database IDs

• PubChem SID: 162214750
• PubChem CID: 2771874

CALCULATED PROPERTIES

• Acid pKa: 14.238911
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1751924
• LogD (pH = 7.4): 4.1751924
• Log P: 4.1751924
• Molar Refractivity: 75.235 cm^3
• Polarizability: 28.56641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true