diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate

C9H12F3NO4 — CID 174945180

IUPACdiethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/C(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/h5-6H,3-4H2,1-2H3/b13-5+
InChIKeyOEGDBQSGYUCQAP-WLRTZDKTSA-N
MW255.19 g/mol
LogP1.11
Rot. Bonds5

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

diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate (PubChem CID 174945180) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate
PubChem CID174945180
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Namediethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate
SMILESCCOC(=O)C(/N=C/C(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/h5-6H,3-4H2,1-2H3/b13-5+
InChIKeyOEGDBQSGYUCQAP-WLRTZDKTSA-N
XLogP1.11
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 ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate?
The IUPAC name of diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate (CID 174945180) is diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate.
What is the SMILES notation for diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate?
The canonical SMILES for diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate is CCOC(=O)C(/N=C/C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate?
The InChIKey is OEGDBQSGYUCQAP-WLRTZDKTSA-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/h5-6H,3-4H2,1-2H3/b13-5+.
What are the key properties of diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate?
diethyl 2-(2,2,2-trifluoroethylideneamino)propanedioate has a molecular weight of 255.19 g/mol, XLogP of 1.11, 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-trifluoroethylideneamino)propanedioate is sourced from PubChem (CID 174945180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).