2,3-dibromo-3-(4-fluorophenyl)-1-(2-hydroxyphenyl)propan-1-one

• ChemBase ID: 95505
• Molecular Formular: C15H11Br2FO2
• Molecular Mass: 402.0530432
• Monoisotopic Mass: 399.91098181
• SMILES: O=C(c1c(cccc1)O)C(C(c1ccc(cc1)F)Br)Br
• Canonical SMILES: Fc1ccc(cc1)C(C(C(=O)c1ccccc1O)Br)Br
• InChI: InChI=1S/C15H11Br2FO2/c16-13(9-5-7-10(18)8-6-9)14(17)15(20)11-3-1-2-4-12(11)19/h1-8,13-14,19H
• InChIKey: OYUFHINMSISLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-fluorophenyl)-1-(2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-3-(4-fluorophenyl)-1-(2-hydroxyphenyl)propan-1-one
• Synonyms: 2,3-dibromo-3-(4-fluorophenyl)-1-(2-hydroxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00829473
• PubChem SID: 162082154
• PubChem CID: 2779877

CALCULATED PROPERTIES

• Acid pKa: 10.075054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5890393
• LogD (pH = 7.4): 5.5881405
• Log P: 5.589051
• Molar Refractivity: 82.7497 cm^3
• Polarizability: 31.426867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false