Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate

C₉H₁₂F₃NO₃ — CID 115538850

About Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate

Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 115538850) has the molecular formula C₉H₁₂F₃NO₃ and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
• PubChem CID: 115538850
• Molecular Formula: C₉H₁₂F₃NO₃
• Molecular Weight: 239.19 g/mol
• Exact Mass: 239.08
• IUPAC Name: ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate
• SMILES: C=CCN(CC(=O)OCC)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H12F3NO3/c1-3-5-13(6-7(14)16-4-2)8(15)9(10,11)12/h3H,1,4-6H2,2H3
• InChIKey: YYQCCZVPUOKHFS-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.19
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?

The IUPAC name of Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 115538850) is ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate.

What is the SMILES notation for Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?

The canonical SMILES for Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate is C=CCN(CC(=O)OCC)C(=O)C(F)(F)F.

What is the InChIKey of Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?

The InChIKey is YYQCCZVPUOKHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-5-13(6-7(14)16-4-2)8(15)9(10,11)12/h3H,1,4-6H2,2H3.

What are the key properties of Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate?

Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 239.19 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 115538850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115538850 — identifiers, structure, computed properties (public domain)

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