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

• ChemBase ID: 96253
• 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)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(C(C(F)(F)F)(C(F)(F)F)NC(=O)OCC)OCCCC
• InChI: InChI=1S/C14H24F6NO5P/c1-4-7-9-25-27(23,26-10-8-5-2)12(13(15,16)17,14(18,19)20)21-11(22)24-6-3/h4-10H2,1-3H3,(H,21,22)
• InChIKey: VBZGXFZYJSLYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00358775
• PubChem SID: 162082902
• PubChem CID: 2781214

CALCULATED PROPERTIES

• Acid pKa: 8.051474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1823964
• LogD (pH = 7.4): 5.104309
• Log P: 5.1835093
• Molar Refractivity: 83.7724 cm^3
• Polarizability: 32.423626 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false