Butyl-2-trifluoroacetylvinylether

C₁₆H₂₀F₆O₃ — CID 57121288

About Butyl-2-trifluoroacetylvinylether

Butyl-2-trifluoroacetylvinylether (PubChem CID 57121288) has the molecular formula C₁₆H₂₀F₆O₃ and a molecular weight of 374.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one.

Molecular Properties

• Compound Name: Butyl-2-trifluoroacetylvinylether
• PubChem CID: 57121288
• Molecular Formula: C₁₆H₂₀F₆O₃
• Molecular Weight: 374.32 g/mol
• Exact Mass: 374.13
• IUPAC Name: 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one
• SMILES: CCCCC(=COC=C(CCCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F
• InChI: InChI=1S/C16H20F6O3/c1-3-5-7-11(13(23)15(17,18)19)9-25-10-12(8-6-4-2)14(24)16(20,21)22/h9-10H,3-8H2,1-2H3
• InChIKey: LNDKQZMOHDHTFV-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.32
LogP ≤ 5	5.41
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 Butyl-2-trifluoroacetylvinylether?

The IUPAC name of Butyl-2-trifluoroacetylvinylether (CID 57121288) is 1,1,1-trifluoro-3-[2-(2,2,2-trifluoroacetyl)hex-1-enoxymethylidene]heptan-2-one.

What is the SMILES notation for Butyl-2-trifluoroacetylvinylether?

The canonical SMILES for Butyl-2-trifluoroacetylvinylether is CCCCC(=COC=C(CCCC)C(=O)C(F)(F)F)C(=O)C(F)(F)F.

What is the InChIKey of Butyl-2-trifluoroacetylvinylether?

The InChIKey is LNDKQZMOHDHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O3/c1-3-5-7-11(13(23)15(17,18)19)9-25-10-12(8-6-4-2)14(24)16(20,21)22/h9-10H,3-8H2,1-2H3.

What are the key properties of Butyl-2-trifluoroacetylvinylether?

Butyl-2-trifluoroacetylvinylether has a molecular weight of 374.32 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl-2-trifluoroacetylvinylether is sourced from PubChem (CID 57121288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57121288 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.