[N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate

C12H10F3NO4 — CID 91749148

IUPAC[N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C/N=C(\OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H10F3NO4/c1-19-9(17)7-16-10(8-5-3-2-4-6-8)20-11(18)12(13,14)15/h2-6H,7H2,1H3/b16-10-
InChIKeyIIEUKBPPYQDCCR-YBEGLDIGSA-N
MW289.21 g/mol
LogP1.71
Rot. Bonds3

About [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate

[N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate (PubChem CID 91749148) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate
PubChem CID91749148
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name[N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C/N=C(\OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H10F3NO4/c1-19-9(17)7-16-10(8-5-3-2-4-6-8)20-11(18)12(13,14)15/h2-6H,7H2,1H3/b16-10-
InChIKeyIIEUKBPPYQDCCR-YBEGLDIGSA-N
XLogP1.71
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate?
The IUPAC name of [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate (CID 91749148) is [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate is COC(=O)C/N=C(\OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate?
The InChIKey is IIEUKBPPYQDCCR-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-19-9(17)7-16-10(8-5-3-2-4-6-8)20-11(18)12(13,14)15/h2-6H,7H2,1H3/b16-10-.
What are the key properties of [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate?
[N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate has a molecular weight of 289.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2-methoxy-2-oxoethyl)-C-phenylcarbonimidoyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).