methyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-(phenylformamido)propanoate

• ChemBase ID: 95834
• Molecular Formular: C15H19F3NO6P
• Molecular Mass: 397.2834306
• Monoisotopic Mass: 397.09020862
• SMILES: P(=O)(C(NC(=O)c1ccccc1)(C(F)(F)F)C(=O)OC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(C(F)(F)F)(C(=O)OC)NC(=O)c1ccccc1)OCC
• InChI: InChI=1S/C15H19F3NO6P/c1-4-24-26(22,25-5-2)14(13(21)23-3,15(16,17)18)19-12(20)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3,(H,19,20)
• InChIKey: STQYKSGZHIREEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-(phenylformamido)propanoate
• IUPAC Traditional name: methyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-(phenylformamido)propanoate
• Synonyms: methyl 2-(benzoylamino)-2-(diethoxyphosphoryl)-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00789292
• PubChem SID: 162082483
• PubChem CID: 2780489

CALCULATED PROPERTIES

• Acid pKa: 15.077509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0200093
• LogD (pH = 7.4): 3.0200093
• Log P: 3.0200093
• Molar Refractivity: 85.3745 cm^3
• Polarizability: 32.985954 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true