ethyl 2-bromo-3-(2,5-difluorophenyl)-3-oxopropanoate

• ChemBase ID: 94485
• Molecular Formular: C11H9BrF2O3
• Molecular Mass: 307.0881664
• Monoisotopic Mass: 305.97031259
• SMILES: O=C(c1c(ccc(c1)F)F)C(Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)c1cc(F)ccc1F)Br
• InChI: InChI=1S/C11H9BrF2O3/c1-2-17-11(16)9(12)10(15)7-5-6(13)3-4-8(7)14/h3-5,9H,2H2,1H3
• InChIKey: WZGZLLQOFLAHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-3-(2,5-difluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 2-bromo-3-(2,5-difluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 2-bromo-3-(2,5-difluorophenyl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD08458030
• PubChem SID: 162081139
• PubChem CID: 44717210

CALCULATED PROPERTIES

• Acid pKa: 3.5983627
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.157194
• LogD (pH = 7.4): 0.034280557
• Log P: 3.0361564
• Molar Refractivity: 60.1281 cm^3
• Polarizability: 22.88128 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true