pentyl N-[2-(diphenylphosphoroso)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

• ChemBase ID: 96259
• Molecular Formular: C21H22F6NO3P
• Molecular Mass: 481.3684602
• Monoisotopic Mass: 481.12414952
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(NC(=O)OCCCCC)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCCCCOC(=O)NC(P(=O)(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H22F6NO3P/c1-2-3-10-15-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-11-6-4-7-12-16)17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H,28,29)
• InChIKey: JTEVMXZURCJHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl N-[2-(diphenylphosphoroso)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• IUPAC Traditional name: pentyl N-[2-(diphenylphosphoroso)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
• Synonyms: pentyl N-[1-(diphenylphosphoryl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD00832142
• PubChem SID: 162082908
• PubChem CID: 2781221

CALCULATED PROPERTIES

• Acid pKa: 8.069133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.2031145
• LogD (pH = 7.4): 7.126556
• Log P: 7.2042
• Molar Refractivity: 106.5254 cm^3
• Polarizability: 40.54936 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false