ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate

• ChemBase ID: 277382
• Molecular Formular: C13H11F3O4
• Molecular Mass: 288.2192496
• Monoisotopic Mass: 288.06094349
• SMILES: C(c1cc(C(=O)CC(=O)C(=O)OCC)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3
• InChIKey: SMRXWQFVAQRZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate
• Synonyms: ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate

Database IDs

• MDL Number: MFCD11046244
• PubChem SID: 164333292
• PubChem CID: 13370511

CALCULATED PROPERTIES

• Acid pKa: 8.9275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3260632
• LogD (pH = 7.4): 3.3135304
• Log P: 3.3262253
• Molar Refractivity: 63.6423 cm^3
• Polarizability: 23.598415 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.523

Product Information

• Purity: 95%