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

• ChemBase ID: 96254
• Molecular Formular: C14H24F6NO5P
• Molecular Mass: 431.3082402
• Monoisotopic Mass: 431.12962882
• SMILES: P(=O)(C(NC(=O)OCC)(C(F)(F)F)C(F)(F)F)(OCC(C)C)OCC(C)C
• Canonical SMILES: CCOC(=O)NC(P(=O)(OCC(C)C)OCC(C)C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H24F6NO5P/c1-6-24-11(22)21-12(13(15,16)17,14(18,19)20)27(23,25-7-9(2)3)26-8-10(4)5/h9-10H,6-8H2,1-5H3,(H,21,22)
• InChIKey: VNGFAWSISVJGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00358776
• PubChem SID: 162082903
• PubChem CID: 383545

CALCULATED PROPERTIES

• Acid pKa: 8.051473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.103719
• LogD (pH = 7.4): 5.025632
• Log P: 5.104832
• Molar Refractivity: 83.5136 cm^3
• Polarizability: 32.423626 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false