ethyl 2-[3-(trifluoromethyl)benzoyl]butanoate

• ChemBase ID: 243118
• Molecular Formular: C14H15F3O3
• Molecular Mass: 288.2623096
• Monoisotopic Mass: 288.097329
• SMILES: C(C(=O)c1cc(C(F)(F)F)ccc1)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C14H15F3O3/c1-3-11(13(19)20-4-2)12(18)9-6-5-7-10(8-9)14(15,16)17/h5-8,11H,3-4H2,1-2H3
• InChIKey: SAQCFLCFBPSEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(trifluoromethyl)benzoyl]butanoate
• IUPAC Traditional name: ethyl 2-[3-(trifluoromethyl)benzoyl]butanoate
• Synonyms: ethyl 2-[3-(trifluoromethyl)benzoyl]butanoate

Database IDs

• MDL Number: MFCD22578594
• PubChem SID: 164299028
• PubChem CID: 61685728

CALCULATED PROPERTIES

• Acid pKa: 11.511187
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7912269
• LogD (pH = 7.4): 3.791194
• Log P: 3.791227
• Molar Refractivity: 67.4718 cm^3
• Polarizability: 25.213028 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.735

Product Information

• Purity: 95%