diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate

C9H12F3NO4 — CID 7040665

IUPACdiethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate
SMILES[H]/N=C(/C(C(=O)OCC)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5,13H,3-4H2,1-2H3/b13-6-
InChIKeyZIXXQNYVKINNRV-MLPAPPSSSA-N
MW255.19 g/mol
LogP1.31
Rot. Bonds5

About diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate

diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate (PubChem CID 7040665) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate
PubChem CID7040665
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namediethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate
SMILES[H]/N=C(/C(C(=O)OCC)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5,13H,3-4H2,1-2H3/b13-6-
InChIKeyZIXXQNYVKINNRV-MLPAPPSSSA-N
XLogP1.31
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate?
The IUPAC name of diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate (CID 7040665) is diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate?
The canonical SMILES for diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate is [H]/N=C(/C(C(=O)OCC)C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate?
The InChIKey is ZIXXQNYVKINNRV-MLPAPPSSSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h5,13H,3-4H2,1-2H3/b13-6-.
What are the key properties of diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate?
diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate has a molecular weight of 255.19 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,2-trifluoroethanimidoyl)propanedioate is sourced from PubChem (CID 7040665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).