2-bromo-1-[4-(2-fluorophenyl)phenyl]propan-1-one

• ChemBase ID: 96539
• Molecular Formular: C15H12BrFO
• Molecular Mass: 307.1575832
• Monoisotopic Mass: 306.00555522
• SMILES: O=C(c1ccc(cc1)c1ccccc1F)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)c1ccccc1F)Br
• InChI: InChI=1S/C15H12BrFO/c1-10(16)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)17/h2-10H,1H3
• InChIKey: ZKIPKMPWEYGXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(2-fluorophenyl)phenyl]propan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(2-fluorophenyl)phenyl]propan-1-one
• Synonyms: 2-bromo-1-(2'-fluoro[1,1'-biphenyl]-4-yl)propan-1-one

Database IDs

• MDL Number: MFCD00278733
• PubChem SID: 162083188
• PubChem CID: 2781682

CALCULATED PROPERTIES

• Acid pKa: 15.845265
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.612424
• LogD (pH = 7.4): 4.612424
• Log P: 4.612424
• Molar Refractivity: 74.044 cm^3
• Polarizability: 29.111032 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true