3-(4-bromophenyl)-1-(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 94430
• Molecular Formular: C15H10BrFO
• Molecular Mass: 305.1417032
• Monoisotopic Mass: 303.98990516
• SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Br
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrFO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H
• InChIKey: FAPZWXLSPXMLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 4-Bromo-4'-fluorochalcone 99%

Database IDs

• MDL Number: MFCD00822605
• PubChem SID: 162081084
• PubChem CID: 5286093

CALCULATED PROPERTIES

• Acid pKa: 16.92131
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8017797
• LogD (pH = 7.4): 4.8017797
• Log P: 4.8017797
• Molar Refractivity: 74.7162 cm^3
• Polarizability: 27.735737 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true