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

• ChemBase ID: 96262
• Molecular Formular: C8H12F6NO5P
• Molecular Mass: 347.1487602
• Monoisotopic Mass: 347.03572844
• SMILES: P(=O)(C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)(OC)OC
• Canonical SMILES: CCOC(=O)NC(P(=O)(OC)OC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H12F6NO5P/c1-4-20-5(16)15-6(7(9,10)11,8(12,13)14)21(17,18-2)19-3/h4H2,1-3H3,(H,15,16)
• InChIKey: JOEKNMVNMCGLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(dimethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• IUPAC Traditional name: ethyl N-[2-(dimethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• Synonyms: dimethyl [1-[(ethoxycarbonyl)amino]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phosphonate

Database IDs

• MDL Number: MFCD00418698
• PubChem SID: 162082911
• PubChem CID: 2781225

CALCULATED PROPERTIES

• Acid pKa: 7.5063553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6531544
• LogD (pH = 7.4): 2.434281
• Log P: 2.657045
• Molar Refractivity: 56.0252 cm^3
• Polarizability: 21.952795 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true