diethyl 2-(2,2,2-trifluoroethylimino)propanedioate

C9H12F3NO4 — CID 132532635

IUPACdiethyl 2-(2,2,2-trifluoroethylimino)propanedioate
SMILESCCOC(=O)C(=NCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H12F3NO4/c1-3-16-7(14)6(8(15)17-4-2)13-5-9(10,11)12/h3-5H2,1-2H3
InChIKeyAVMJDQQMGKQZFL-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.12
Rot. Bonds5

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

diethyl 2-(2,2,2-trifluoroethylimino)propanedioate (PubChem CID 132532635) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is diethyl 2-(2,2,2-trifluoroethylimino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,2-trifluoroethylimino)propanedioate
PubChem CID132532635
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namediethyl 2-(2,2,2-trifluoroethylimino)propanedioate
SMILESCCOC(=O)C(=NCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C9H12F3NO4/c1-3-16-7(14)6(8(15)17-4-2)13-5-9(10,11)12/h3-5H2,1-2H3
InChIKeyAVMJDQQMGKQZFL-UHFFFAOYSA-N
XLogP1.12
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
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-trifluoroethylimino)propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

Dipropan-2-yl 2-(2,2,2-trifluoroethylimino)propanedioate
CID 135382240
Dipropyl 2-(2,2,2-trifluoroethylimino)propanedioate
CID 170230280
4-Ethoxycarbonyl-2-methyloxazol-5-one
CID 129709475
Ethyl 3,3,3-trifluoro-2-(2-methoxyethylimino)propanoate
CID 83410986
1,3-diethoxy-N-methyl-1,3-dioxopropan-2-imine oxide
CID 535487
Diethyl 2-methyliminopropanedioate
CID 86205419
Dipropyl 2-methyliminopropanedioate
CID 170230241
Dipropyl 2-butyliminopropanedioate
CID 170230285

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,2-trifluoroethylimino)propanedioate?
The IUPAC name of diethyl 2-(2,2,2-trifluoroethylimino)propanedioate (CID 132532635) is diethyl 2-(2,2,2-trifluoroethylimino)propanedioate.
What is the SMILES notation for diethyl 2-(2,2,2-trifluoroethylimino)propanedioate?
The canonical SMILES for diethyl 2-(2,2,2-trifluoroethylimino)propanedioate is CCOC(=O)C(=NCC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2,2-trifluoroethylimino)propanedioate?
The InChIKey is AVMJDQQMGKQZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-16-7(14)6(8(15)17-4-2)13-5-9(10,11)12/h3-5H2,1-2H3.
What are the key properties of diethyl 2-(2,2,2-trifluoroethylimino)propanedioate?
diethyl 2-(2,2,2-trifluoroethylimino)propanedioate has a molecular weight of 255.19 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,2-trifluoroethylimino)propanedioate is sourced from PubChem (CID 132532635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).