Perfluorohexyloctane

C₁₄H₁₇F₁₃ — CID 10477896

About Perfluorohexyloctane

Perfluorohexyloctane (PubChem CID 10477896) has the molecular formula C₁₄H₁₇F₁₃ and a molecular weight of 432.26 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane.

Molecular Properties

• Compound Name: Perfluorohexyloctane
• PubChem CID: 10477896
• Molecular Formula: C₁₄H₁₇F₁₃
• Molecular Weight: 432.26 g/mol
• Exact Mass: 432.11
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane
• SMILES: CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3
• InChIKey: WRYIIOKOQSICTB-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.26
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Perfluorohexyloctane?

The IUPAC name of Perfluorohexyloctane (CID 10477896) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane.

What is the SMILES notation for Perfluorohexyloctane?

The canonical SMILES for Perfluorohexyloctane is CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of Perfluorohexyloctane?

The InChIKey is WRYIIOKOQSICTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3.

What are the key properties of Perfluorohexyloctane?

Perfluorohexyloctane has a molecular weight of 432.26 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Perfluorohexyloctane is sourced from PubChem (CID 10477896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10477896 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5730 — approved-drug record (CC BY-SA 4.0)

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