1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane

C9F20 — CID 71406050

IUPAC1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F20/c10-2(7(21,22)23,8(24,25)26)1(5(15,16)17,6(18,19)20)3(11,12)4(13,14)9(27,28)29
InChIKeyXQSZQLMIDYQHEP-UHFFFAOYSA-N
MW488.06 g/mol
LogP6.76
Rot. Bonds3

About 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane

1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane (PubChem CID 71406050) has the molecular formula C9F20 and a molecular weight of 488.06 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane
PubChem CID71406050
Molecular FormulaC9F20
Molecular Weight488.06 g/mol
Exact Mass487.97
IUPAC Name1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9F20/c10-2(7(21,22)23,8(24,25)26)1(5(15,16)17,6(18,19)20)3(11,12)4(13,14)9(27,28)29
InChIKeyXQSZQLMIDYQHEP-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane (CID 71406050) is 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane is FC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane?
The InChIKey is XQSZQLMIDYQHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F20/c10-2(7(21,22)23,8(24,25)26)1(5(15,16)17,6(18,19)20)3(11,12)4(13,14)9(27,28)29.
What are the key properties of 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane?
1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane has a molecular weight of 488.06 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,5,6,6,6-undecafluoro-4,4,5-tris(trifluoromethyl)hexane is sourced from PubChem (CID 71406050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).