ethyl 3,3,3-trifluoro-2-{[methyl(2-methylpropoxy)phosphoryl]oxy}propanoate

• ChemBase ID: 95497
• Molecular Formular: C10H18F3O5P
• Molecular Mass: 306.2158906
• Monoisotopic Mass: 306.08439497
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCC(C)C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCC(C)C)C
• InChI: InChI=1S/C10H18F3O5P/c1-5-16-9(14)8(10(11,12)13)18-19(4,15)17-6-7(2)3/h7-8H,5-6H2,1-4H3
• InChIKey: BREMCRZJQVWKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,3,3-trifluoro-2-{[methyl(2-methylpropoxy)phosphoryl]oxy}propanoate
• IUPAC Traditional name: ethyl 3,3,3-trifluoro-2-{[methyl(2-methylpropoxy)phosphoryl]oxy}propanoate
• Synonyms: ethyl 3,3,3-trifluoro-2-{[isobutoxy(methyl)phosphoryl]oxy}propanoate

Database IDs

• MDL Number: MFCD00430127
• PubChem SID: 162082146
• PubChem CID: 533733

CALCULATED PROPERTIES

• Acid pKa: 13.541926
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1935003
• LogD (pH = 7.4): 2.1935
• Log P: 2.1935003
• Molar Refractivity: 60.6845 cm^3
• Polarizability: 24.304276 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true