2-ethoxyethyl N-[2-(diethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

• ChemBase ID: 96263
• Molecular Formular: C12H20F6NO6P
• Molecular Mass: 419.2544802
• Monoisotopic Mass: 419.09324332
• SMILES: P(=O)(C(NC(=O)OCCOCC)(C(F)(F)F)C(F)(F)F)(OCC)OCC
• Canonical SMILES: CCOCCOC(=O)NC(P(=O)(OCC)OCC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H20F6NO6P/c1-4-22-7-8-23-9(20)19-10(11(13,14)15,12(16,17)18)26(21,24-5-2)25-6-3/h4-8H2,1-3H3,(H,19,20)
• InChIKey: ZZJIHOGPUZCANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethyl N-[2-(diethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• IUPAC Traditional name: 2-ethoxyethyl N-[2-(diethoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• Synonyms: diethyl [1-{[(2-ethoxyethoxy)carbonyl]amino}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phosphonate

Database IDs

• MDL Number: MFCD00369221
• PubChem SID: 162082912
• PubChem CID: 2781226

CALCULATED PROPERTIES

• Acid pKa: 7.8637595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2358336
• LogD (pH = 7.4): 3.1219008
• Log P: 3.2375472
• Molar Refractivity: 76.5659 cm^3
• Polarizability: 29.71458 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true