ethyl 2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoro-2-(phenylformamido)propanoate

• ChemBase ID: 95823
• Molecular Formular: C18H25F3NO6P
• Molecular Mass: 439.3631706
• Monoisotopic Mass: 439.13715882
• SMILES: P(=O)(C(NC(=O)c1ccccc1)(C(F)(F)F)C(=O)OCC)(OC(C)C)OC(C)C
• Canonical SMILES: CCOC(=O)C(P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H25F3NO6P/c1-6-26-16(24)17(18(19,20)21,22-15(23)14-10-8-7-9-11-14)29(25,27-12(2)3)28-13(4)5/h7-13H,6H2,1-5H3,(H,22,23)
• InChIKey: WKBPDIXAEJFDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoro-2-(phenylformamido)propanoate
• IUPAC Traditional name: ethyl 2-(diisopropoxyphosphoryl)-3,3,3-trifluoro-2-(phenylformamido)propanoate
• Synonyms: ethyl 2-(benzoylamino)-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00276052
• PubChem SID: 162082472
• PubChem CID: 2780464

CALCULATED PROPERTIES

• Acid pKa: 15.077502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.190782
• LogD (pH = 7.4): 4.190782
• Log P: 4.190782
• Molar Refractivity: 98.9607 cm^3
• Polarizability: 38.38833 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true