ethyl 2-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]acetate

• ChemBase ID: 96456
• Molecular Formular: C13H15F3O3
• Molecular Mass: 276.2516096
• Monoisotopic Mass: 276.097329
• SMILES: O(C(C(F)(F)F)Cc1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)COC(C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C13H15F3O3/c1-2-18-12(17)9-19-11(13(14,15)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
• InChIKey: BVAAGAZXDQSSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(1,1,1-trifluoro-3-phenylpropan-2-yl)oxy]acetate
• Synonyms: ethyl 2-(1-benzyl-2,2,2-trifluoroethoxy)acetate

Database IDs

• MDL Number: MFCD01934549
• PubChem SID: 162083105
• PubChem CID: 2781534

CALCULATED PROPERTIES

• Acid pKa: 18.170807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1332324
• LogD (pH = 7.4): 3.1332324
• Log P: 3.1332324
• Molar Refractivity: 63.1027 cm^3
• Polarizability: 23.966202 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true