ethyl 3-oxo-3-[3-(trifluoromethoxy)phenyl]propanoate

• ChemBase ID: 94460
• Molecular Formular: C12H11F3O4
• Molecular Mass: 276.2085496
• Monoisotopic Mass: 276.06094349
• SMILES: O=C(c1cc(ccc1)OC(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C12H11F3O4/c1-2-18-11(17)7-10(16)8-4-3-5-9(6-8)19-12(13,14)15/h3-6H,2,7H2,1H3
• InChIKey: BYWKMBMLXUJXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-[3-(trifluoromethoxy)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-[3-(trifluoromethoxy)phenyl]propanoate
• Synonyms: Ethyl 3-oxo-3-[3-(trifluoromethoxy)phenyl]propanoate

Database IDs

• MDL Number: MFCD08061569
• PubChem SID: 162081114
• PubChem CID: 10540390

CALCULATED PROPERTIES

• Acid pKa: 6.4703546
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3127928
• LogD (pH = 7.4): 2.3814194
• Log P: 3.3569353
• Molar Refractivity: 55.3929 cm^3
• Polarizability: 22.395803 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true