ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

• ChemBase ID: 95480
• Molecular Formular: C9H16F3O6P
• Molecular Mass: 308.1887106
• Monoisotopic Mass: 308.06365952
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCC)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCC)OCC
• InChI: InChI=1S/C9H16F3O6P/c1-4-15-8(13)7(9(10,11)12)18-19(14,16-5-2)17-6-3/h7H,4-6H2,1-3H3
• InChIKey: XEZTTYBRBJYINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-[(diethoxyphosphoryl)oxy]-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00829360
• PubChem SID: 162082129
• PubChem CID: 383648

CALCULATED PROPERTIES

• Acid pKa: 13.48662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9751321
• LogD (pH = 7.4): 1.9751318
• Log P: 1.9751321
• Molar Refractivity: 58.3937 cm^3
• Polarizability: 23.328983 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true