ethyl 2-{[bis(2-methylpropoxy)phosphoryl]oxy}-3,3,3-trifluoropropanoate

• ChemBase ID: 95491
• Molecular Formular: C13H24F3O6P
• Molecular Mass: 364.2950306
• Monoisotopic Mass: 364.12625978
• SMILES: P(=O)(OC(C(F)(F)F)C(=O)OCC)(OCC(C)C)OCC(C)C
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)OP(=O)(OCC(C)C)OCC(C)C
• InChI: InChI=1S/C13H24F3O6P/c1-6-19-12(17)11(13(14,15)16)22-23(18,20-7-9(2)3)21-8-10(4)5/h9-11H,6-8H2,1-5H3
• InChIKey: UGGDQHPTIONWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00398903
• PubChem SID: 162082140
• PubChem CID: 2779864

CALCULATED PROPERTIES

• Acid pKa: 13.48662
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7501225
• LogD (pH = 7.4): 3.750122
• Log P: 3.7501225
• Molar Refractivity: 76.3849 cm^3
• Polarizability: 30.457613 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true