2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane

C₁₁H₅F₁₅O₂ — CID 139908405

About 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane

2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane (PubChem CID 139908405) has the molecular formula C₁₁H₅F₁₅O₂ and a molecular weight of 454.13 g/mol. Its IUPAC name is 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane.

Molecular Properties

• Compound Name: 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane
• PubChem CID: 139908405
• Molecular Formula: C₁₁H₅F₁₅O₂
• Molecular Weight: 454.13 g/mol
• Exact Mass: 454.01
• IUPAC Name: 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane
• SMILES: FC(F)(F)C(F)(F)C(=COC(C1CO1)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H5F15O2/c12-6(13,9(18,19)20)4(7(14,15)10(21,22)23)2-28-5(3-1-27-3)8(16,17)11(24,25)26/h2-3,5H,1H2
• InChIKey: JAXHUCUFOWCORA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.13
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane?

The IUPAC name of 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane (CID 139908405) is 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane.

What is the SMILES notation for 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane?

The canonical SMILES for 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane is FC(F)(F)C(F)(F)C(=COC(C1CO1)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane?

The InChIKey is JAXHUCUFOWCORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F15O2/c12-6(13,9(18,19)20)4(7(14,15)10(21,22)23)2-28-5(3-1-27-3)8(16,17)11(24,25)26/h2-3,5H,1H2.

What are the key properties of 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane?

2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane has a molecular weight of 454.13 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2,3,3,3-pentafluoro-1-[3,3,4,4,4-pentafluoro-2-(1,1,2,2,2-pentafluoroethyl)but-1-enoxy]propyl]oxirane is sourced from PubChem (CID 139908405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139908405 — identifiers, structure, computed properties (public domain)

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