Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate

C₈H₁₁F₃O₃ — CID 71447054

About Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate

Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate (PubChem CID 71447054) has the molecular formula C₈H₁₁F₃O₃ and a molecular weight of 212.17 g/mol. Its IUPAC name is ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate.

Molecular Properties

• Compound Name: Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate
• PubChem CID: 71447054
• Molecular Formula: C₈H₁₁F₃O₃
• Molecular Weight: 212.17 g/mol
• Exact Mass: 212.07
• IUPAC Name: ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate
• SMILES: CCOC(=O)C=C(OCC)C(F)(F)F
• InChI: InChI=1S/C8H11F3O3/c1-3-13-6(8(9,10)11)5-7(12)14-4-2/h5H,3-4H2,1-2H3
• InChIKey: RIZVJPDJHKBJHO-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.17
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate?

The IUPAC name of Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate (CID 71447054) is ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate.

What is the SMILES notation for Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate?

The canonical SMILES for Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate is CCOC(=O)C=C(OCC)C(F)(F)F.

What is the InChIKey of Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate?

The InChIKey is RIZVJPDJHKBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-13-6(8(9,10)11)5-7(12)14-4-2/h5H,3-4H2,1-2H3.

What are the key properties of Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate?

Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate has a molecular weight of 212.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-ethoxy-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 71447054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71447054 — identifiers, structure, computed properties (public domain)

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