2,2-dibromo-1-[5-(2,4-difluorophenyl)furan-2-yl]ethan-1-one

• ChemBase ID: 95670
• Molecular Formular: C12H6Br2F2O2
• Molecular Mass: 379.9796464
• Monoisotopic Mass: 377.87025987
• SMILES: o1c(ccc1C(=O)C(Br)Br)c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccc(o1)C(=O)C(Br)Br
• InChI: InChI=1S/C12H6Br2F2O2/c13-12(14)11(17)10-4-3-9(18-10)7-2-1-6(15)5-8(7)16/h1-5,12H
• InChIKey: BUPUUYVDXBFMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-[5-(2,4-difluorophenyl)furan-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2-dibromo-1-[5-(2,4-difluorophenyl)furan-2-yl]ethanone
• Synonyms: 2,2-dibromo-1-[5-(2,4-difluorophenyl)-2-furyl]ethan-1-one

Database IDs

• MDL Number: MFCD00106085
• PubChem SID: 162082319
• PubChem CID: 2780203

CALCULATED PROPERTIES

• Acid pKa: 13.111431
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.210499
• LogD (pH = 7.4): 3.210498
• Log P: 3.210499
• Molar Refractivity: 69.9072 cm^3
• Polarizability: 27.154055 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true