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

• ChemBase ID: 75010
• Molecular Formular: C12H24Cl3NO8P2
• Molecular Mass: 478.627382
• Monoisotopic Mass: 477.00427303
• SMILES: P(=O)(C(P(=O)(OCC)OCC)NC(=O)OCC(Cl)(Cl)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(P(=O)(OCC)OCC)NC(=O)OCC(Cl)(Cl)Cl)OCC
• InChI: InChI=1S/C12H24Cl3NO8P2/c1-5-21-25(18,22-6-2)11(26(19,23-7-3)24-8-4)16-10(17)20-9-12(13,14)15/h11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: BRJDIQQHRGQVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl N-[bis(diethoxyphosphoryl)methyl]carbamate
• IUPAC Traditional name: 2,2,2-trichloroethyl N-[bis(diethoxyphosphoryl)methyl]carbamate
• Synonyms: Tetraethyl(TROC-aminomethylene)bisphosphonate; Tetraethyl ({[(2,2,2-trichloroethoxy)carbonyl]amino}methylene)bis(phosphonate)

Database IDs

• MDL Number: MFCD04038931
• PubChem SID: 162039928
• PubChem CID: 2773814

CALCULATED PROPERTIES

• Acid pKa: 10.323375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.578212
• LogD (pH = 7.4): 3.5777447
• Log P: 3.578218
• Molar Refractivity: 99.3259 cm^3
• Polarizability: 40.20838 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true