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

• ChemBase ID: 95822
• Molecular Formular: C16H21F3NO6P
• Molecular Mass: 411.3100106
• Monoisotopic Mass: 411.10585869
• SMILES: P(=O)(C(NC(=O)c1ccccc1)(C(F)(F)F)C(=O)OCC)(OCC)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)(C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H21F3NO6P/c1-4-24-14(22)15(16(17,18)19,27(23,25-5-2)26-6-3)20-13(21)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3,(H,20,21)
• InChIKey: YFPCTRVTRMQZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276051
• PubChem SID: 162082471
• PubChem CID: 2780463

CALCULATED PROPERTIES

• Acid pKa: 15.077506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3697932
• LogD (pH = 7.4): 3.3697932
• Log P: 3.3697932
• Molar Refractivity: 90.1231 cm^3
• Polarizability: 34.783287 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true