(2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate

C8H3F3N2O5 — CID 175026630

IUPAC(2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate
SMILESN#CCC(=O)OC(=O)C(C#N)OC(=O)C(F)(F)F
InChIInChI=1S/C8H3F3N2O5/c9-8(10,11)7(16)17-4(3-13)6(15)18-5(14)1-2-12/h4H,1H2
InChIKeyCJZYXAOSHKCHKW-UHFFFAOYSA-N
MW264.11 g/mol
LogP-0.03
Rot. Bonds3

About (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate

(2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate (PubChem CID 175026630) has the molecular formula C8H3F3N2O5 and a molecular weight of 264.11 g/mol. Its IUPAC name is (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate.

Molecular Properties

Compound Name(2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate
PubChem CID175026630
Molecular FormulaC8H3F3N2O5
Molecular Weight264.11 g/mol
Exact Mass264.00
IUPAC Name(2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate
SMILESN#CCC(=O)OC(=O)C(C#N)OC(=O)C(F)(F)F
InChIInChI=1S/C8H3F3N2O5/c9-8(10,11)7(16)17-4(3-13)6(15)18-5(14)1-2-12/h4H,1H2
InChIKeyCJZYXAOSHKCHKW-UHFFFAOYSA-N
XLogP-0.03
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate 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 (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate?
The IUPAC name of (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate (CID 175026630) is (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate.
What is the SMILES notation for (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate?
The canonical SMILES for (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate is N#CCC(=O)OC(=O)C(C#N)OC(=O)C(F)(F)F.
What is the InChIKey of (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate?
The InChIKey is CJZYXAOSHKCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O5/c9-8(10,11)7(16)17-4(3-13)6(15)18-5(14)1-2-12/h4H,1H2.
What are the key properties of (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate?
(2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate has a molecular weight of 264.11 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoacetyl) 2-cyano-2-(2,2,2-trifluoroacetyl)oxyacetate is sourced from PubChem (CID 175026630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).