ethyl 2-{[ethoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase ID: 95482
• Molecular Formular: C8H14F3O5P
• Molecular Mass: 278.1627306
• Monoisotopic Mass: 278.05309484
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCC)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCC)C
• InChI: InChI=1S/C8H14F3O5P/c1-4-14-7(12)6(8(9,10)11)16-17(3,13)15-5-2/h6H,4-5H2,1-3H3
• InChIKey: AXHTUWKPKDMBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[ethoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-{[ethoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-{[ethoxy(methyl)phosphoryl]oxy}-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00446348
• PubChem SID: 162082131
• PubChem CID: 2779854

CALCULATED PROPERTIES

• Acid pKa: 13.541926
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3193907
• LogD (pH = 7.4): 1.3193903
• Log P: 1.3193907
• Molar Refractivity: 51.6889 cm^3
• Polarizability: 20.756615 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true