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

• ChemBase ID: 95496
• Molecular Formular: C11H20F3O6P
• Molecular Mass: 336.2418706
• Monoisotopic Mass: 336.09495965
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCCC)OCCC
• Canonical SMILES: CCCOP(=O)(OC(C(F)(F)F)C(=O)OCC)OCCC
• InChI: InChI=1S/C11H20F3O6P/c1-4-7-18-21(16,19-8-5-2)20-9(11(12,13)14)10(15)17-6-3/h9H,4-8H2,1-3H3
• InChIKey: QYAJNPSNQGVYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00566142
• PubChem SID: 162082145
• PubChem CID: 540768

CALCULATED PROPERTIES

• Acid pKa: 13.48662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.020177
• LogD (pH = 7.4): 3.0201766
• Log P: 3.020177
• Molar Refractivity: 67.4417 cm^3
• Polarizability: 26.881502 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true