bis(propan-2-yl) (difluoromethyl)phosphonate

• ChemBase ID: 95974
• Molecular Formular: C7H15F2O3P
• Molecular Mass: 216.1627674
• Monoisotopic Mass: 216.07268741
• SMILES: P(=O)(C(F)F)(OC(C)C)OC(C)C
• Canonical SMILES: FC(P(=O)(OC(C)C)OC(C)C)F
• InChI: InChI=1S/C7H15F2O3P/c1-5(2)11-13(10,7(8)9)12-6(3)4/h5-7H,1-4H3
• InChIKey: LHZZAGSFNNHJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (difluoromethyl)phosphonate
• IUPAC Traditional name: diisopropyl difluoromethylphosphonate
• Synonyms: diisopropyl difluoromethylphosphonate

Database IDs

• MDL Number: MFCD00233605
• PubChem SID: 162082623
• PubChem CID: 2780747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6597142
• LogD (pH = 7.4): 2.6597142
• Log P: 2.6597142
• Molar Refractivity: 44.879 cm^3
• Polarizability: 18.020426 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true