ethyl N-{2-[bis(propan-2-yloxy)phosphoryl]-1,1,1,3,3,3-hexafluoropropan-2-yl}carbamate

• ChemBase ID: 95502
• Molecular Formular: C12H20F6NO5P
• Molecular Mass: 403.2550802
• Monoisotopic Mass: 403.0983287
• SMILES: P(=O)(C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)(OC(C)C)OC(C)C
• Canonical SMILES: CCOC(=O)NC(P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H20F6NO5P/c1-6-22-9(20)19-10(11(13,14)15,12(16,17)18)25(21,23-7(2)3)24-8(4)5/h7-8H,6H2,1-5H3,(H,19,20)
• InChIKey: XQJCWEVWMDLRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{2-[bis(propan-2-yloxy)phosphoryl]-1,1,1,3,3,3-hexafluoropropan-2-yl}carbamate
• IUPAC Traditional name: ethyl N-[2-(diisopropoxyphosphoryl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• Synonyms: diisopropyl [1-[(ethoxycarbonyl)amino]-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phosphonate

Database IDs

• MDL Number: MFCD00379441
• PubChem SID: 162082151
• PubChem CID: 382493

CALCULATED PROPERTIES

• Acid pKa: 7.8945684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1760054
• LogD (pH = 7.4): 4.068775
• Log P: 4.177602
• Molar Refractivity: 74.36 cm^3
• Polarizability: 28.901993 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true