ethyl N-[2-(diphenylphosphoroso)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

• ChemBase ID: 96251
• Molecular Formular: C18H16F6NO3P
• Molecular Mass: 439.2887202
• Monoisotopic Mass: 439.07719933
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)NC(P(=O)(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H16F6NO3P/c1-2-28-15(26)25-16(17(19,20)21,18(22,23)24)29(27,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,25,26)
• InChIKey: KNWONAYBIUJACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(diphenylphosphoroso)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• IUPAC Traditional name: ethyl N-[2-(diphenylphosphoroso)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• Synonyms: ethyl N-[1-(diphenylphosphoryl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD00346412
• PubChem SID: 162082900
• PubChem CID: 2063395

CALCULATED PROPERTIES

• Acid pKa: 7.857468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9412346
• LogD (pH = 7.4): 5.8238463
• Log P: 5.943
• Molar Refractivity: 92.7994 cm^3
• Polarizability: 35.16228 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false