1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate

• ChemBase ID: 249156
• Molecular Formular: C11H15F3O5
• Molecular Mass: 284.2290096
• Monoisotopic Mass: 284.08715824
• SMILES: C(C(=O)OCC)(C(=O)OCC)C(=O)CCC(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C11H15F3O5/c1-3-18-9(16)8(10(17)19-4-2)7(15)5-6-11(12,13)14/h8H,3-6H2,1-2H3
• InChIKey: KEIJZNNFFCFTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate
• Synonyms: 1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate

Database IDs

• PubChem SID: 164305066
• PubChem CID: 53990204

CALCULATED PROPERTIES

• Acid pKa: 4.7656913
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7510803
• LogD (pH = 7.4): 0.551477
• Log P: 2.0738573
• Molar Refractivity: 57.8772 cm^3
• Polarizability: 22.300821 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%