2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane

C₉H₅F₁₁O₂ — CID 139908410

About 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane

2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane (PubChem CID 139908410) has the molecular formula C₉H₅F₁₁O₂ and a molecular weight of 354.12 g/mol. Its IUPAC name is 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane.

Molecular Properties

• Compound Name: 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane
• PubChem CID: 139908410
• Molecular Formula: C₉H₅F₁₁O₂
• Molecular Weight: 354.12 g/mol
• Exact Mass: 354.01
• IUPAC Name: 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane
• SMILES: FC(F)(F)C(=COC(C1CO1)C(F)(F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F11O2/c10-6(11,9(18,19)20)5(3-1-21-3)22-2-4(7(12,13)14)8(15,16)17/h2-3,5H,1H2
• InChIKey: VRVDEWQYFKMHRL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.12
LogP ≤ 5	3.98
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-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane?

The IUPAC name of 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane (CID 139908410) is 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane.

What is the SMILES notation for 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane?

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

What is the InChIKey of 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane?

The InChIKey is VRVDEWQYFKMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F11O2/c10-6(11,9(18,19)20)5(3-1-21-3)22-2-4(7(12,13)14)8(15,16)17/h2-3,5H,1H2.

What are the key properties of 2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane?

2-[2,2,3,3,3-pentafluoro-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane has a molecular weight of 354.12 g/mol, XLogP of 3.98, 4 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-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]propyl]oxirane is sourced from PubChem (CID 139908410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139908410 — identifiers, structure, computed properties (public domain)

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