1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one

• ChemBase ID: 96502
• Molecular Formular: C15H9BrF2O
• Molecular Mass: 323.1321664
• Monoisotopic Mass: 321.98048335
• SMILES: O=C(c1ccc(cc1)Br)/C=C/c1cc(cc(c1)F)F
• Canonical SMILES: Brc1ccc(cc1)C(=O)/C=C/c1cc(F)cc(c1)F
• InChI: InChI=1S/C15H9BrF2O/c16-12-4-2-11(3-5-12)15(19)6-1-10-7-13(17)9-14(18)8-10/h1-9H
• InChIKey: YXLXIDYHXGTBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one
• Synonyms: 1-(4-bromophenyl)-3-(3,5-difluorophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00275537
• PubChem SID: 162083151
• PubChem CID: 5709491

CALCULATED PROPERTIES

• Acid pKa: 16.384056
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.944482
• LogD (pH = 7.4): 4.944482
• Log P: 4.944482
• Molar Refractivity: 74.9326 cm^3
• Polarizability: 27.525108 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true