2-bromo-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 124757
• Molecular Formular: C11H8BrFO2
• Molecular Mass: 271.0824232
• Monoisotopic Mass: 269.96916972
• SMILES: c1(c(c2c(o1)ccc(c2)F)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C11H8BrFO2/c1-6-8-4-7(13)2-3-10(8)15-11(6)9(14)5-12/h2-4H,5H2,1H3
• InChIKey: JNEHXVCCZXTQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
• Synonyms: 2-bromo-1-(5-fluoro-3-methylbenzofuran-2-yl)ethanone

Database IDs

• PubChem SID: 162219110
• PubChem CID: 942132

CALCULATED PROPERTIES

• Acid pKa: 13.946583
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9889803
• LogD (pH = 7.4): 2.98898
• Log P: 2.9889803
• Molar Refractivity: 58.1737 cm^3
• Polarizability: 22.661884 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true