ethyl 2-bromo-2-(4-fluorophenyl)acetate

• ChemBase ID: 95441
• Molecular Formular: C10H10BrFO2
• Molecular Mass: 261.0876032
• Monoisotopic Mass: 259.98481978
• SMILES: O=C(C(c1ccc(cc1)F)Br)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)F)Br
• InChI: InChI=1S/C10H10BrFO2/c1-2-14-10(13)9(11)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
• InChIKey: IOZFTNUPLPETKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-(4-fluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-bromo-2-(4-fluorophenyl)acetate
• Synonyms: Ethyl 2-bromo-2-(4-fluorophenyl)acetate

Database IDs

• MDL Number: MFCD00204082
• PubChem SID: 162082090
• PubChem CID: 2779786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0813267
• LogD (pH = 7.4): 3.0813267
• Log P: 3.0813267
• Molar Refractivity: 54.4724 cm^3
• Polarizability: 21.015606 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true