2,2,2-trichloroethyl N-[(diethoxyphosphoryl)methyl]carbamate

• ChemBase ID: 74953
• Molecular Formular: C8H15Cl3NO5P
• Molecular Mass: 342.541161
• Monoisotopic Mass: 340.97534226
• SMILES: P(=O)(CNC(=O)OCC(Cl)(Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CNC(=O)OCC(Cl)(Cl)Cl)OCC
• InChI: InChI=1S/C8H15Cl3NO5P/c1-3-16-18(14,17-4-2)6-12-7(13)15-5-8(9,10)11/h3-6H2,1-2H3,(H,12,13)
• InChIKey: DNMXZUIYWOZELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl N-[(diethoxyphosphoryl)methyl]carbamate
• IUPAC Traditional name: 2,2,2-trichloroethyl N-[(diethoxyphosphoryl)methyl]carbamate
• Synonyms: Diethyl(TROC-aminomethyl)phosphonate; Diethyl ({[(2,2,2-trichloroethoxy)carbonyl]amino}methyl)phosphonate

Database IDs

• MDL Number: MFCD04038930
• PubChem SID: 162039871
• PubChem CID: 2773742

CALCULATED PROPERTIES

• Acid pKa: 10.417813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.143076
• LogD (pH = 7.4): 2.1427
• Log P: 2.1430807
• Molar Refractivity: 69.9792 cm^3
• Polarizability: 28.049942 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true