[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate

C10H12F6NO6P — CID 10548241

IUPAC[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate
SMILESCCOP(=O)(C/N=C(/OC(=O)C(F)(F)F)C(=O)C(F)(F)F)OCC
InChIInChI=1S/C10H12F6NO6P/c1-3-21-24(20,22-4-2)5-17-7(6(18)9(11,12)13)23-8(19)10(14,15)16/h3-5H2,1-2H3/b17-7+
InChIKeyOSJIUVODUGNETF-REZTVBANSA-N
MW387.17 g/mol
LogP2.85
Rot. Bonds7

About [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate

[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate (PubChem CID 10548241) has the molecular formula C10H12F6NO6P and a molecular weight of 387.17 g/mol. Its IUPAC name is [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate
PubChem CID10548241
Molecular FormulaC10H12F6NO6P
Molecular Weight387.17 g/mol
Exact Mass387.03
IUPAC Name[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate
SMILESCCOP(=O)(C/N=C(/OC(=O)C(F)(F)F)C(=O)C(F)(F)F)OCC
InChIInChI=1S/C10H12F6NO6P/c1-3-21-24(20,22-4-2)5-17-7(6(18)9(11,12)13)23-8(19)10(14,15)16/h3-5H2,1-2H3/b17-7+
InChIKeyOSJIUVODUGNETF-REZTVBANSA-N
XLogP2.85
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate (CID 10548241) is [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate is CCOP(=O)(C/N=C(/OC(=O)C(F)(F)F)C(=O)C(F)(F)F)OCC.
What is the InChIKey of [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate?
The InChIKey is OSJIUVODUGNETF-REZTVBANSA-N. The full InChI is InChI=1S/C10H12F6NO6P/c1-3-21-24(20,22-4-2)5-17-7(6(18)9(11,12)13)23-8(19)10(14,15)16/h3-5H2,1-2H3/b17-7+.
What are the key properties of [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate?
[(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate has a molecular weight of 387.17 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N-(diethoxyphosphorylmethyl)-C-(2,2,2-trifluoroacetyl)carbonimidoyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10548241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).