ethyl 2-[bis(propan-2-yloxy)phosphoryl]-2-[(2-chlorophenyl)formamido]-3,3,3-trifluoropropanoate

• ChemBase ID: 95833
• Molecular Formular: C18H24ClF3NO6P
• Molecular Mass: 473.8082306
• Monoisotopic Mass: 473.09818646
• SMILES: P(=O)(C(NC(=O)c1c(cccc1)Cl)(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)c1ccccc1Cl
• InChI: InChI=1S/C18H24ClF3NO6P/c1-6-27-16(25)17(18(20,21)22,30(26,28-11(2)3)29-12(4)5)23-15(24)13-9-7-8-10-14(13)19/h7-12H,6H2,1-5H3,(H,23,24)
• InChIKey: KNWPIMULYBOLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[bis(propan-2-yloxy)phosphoryl]-2-[(2-chlorophenyl)formamido]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-[(2-chlorophenyl)formamido]-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-[(2-chlorobenzoyl)amino]-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate

Database IDs

• MDL Number: MFCD00789127
• PubChem SID: 162082482
• PubChem CID: 2780487

CALCULATED PROPERTIES

• Acid pKa: 13.758593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7549706
• LogD (pH = 7.4): 4.75497
• Log P: 4.7549706
• Molar Refractivity: 103.7655 cm^3
• Polarizability: 40.38212 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true