ethyl 3-oxo-2-(trifluoromethyl)butanoate

• ChemBase ID: 242970
• Molecular Formular: C7H9F3O3
• Molecular Mass: 198.1397696
• Monoisotopic Mass: 198.05037881
• SMILES: C(C(C(=O)OCC)C(=O)C)(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)C(=O)C
• InChI: InChI=1S/C7H9F3O3/c1-3-13-6(12)5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
• InChIKey: AQRYRSMBPVPPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2-(trifluoromethyl)butanoate
• IUPAC Traditional name: ethyl 3-oxo-2-(trifluoromethyl)butanoate
• Synonyms: ethyl 3-oxo-2-(trifluoromethyl)butanoate

Database IDs

• MDL Number: MFCD21950389
• PubChem SID: 164298880
• PubChem CID: 536112

CALCULATED PROPERTIES

• Acid pKa: 9.686678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6419289
• LogD (pH = 7.4): 1.6397362
• Log P: 1.4086236
• Molar Refractivity: 37.5636 cm^3
• Polarizability: 14.194619 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%