3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane

C14H11F13 — CID 139264112

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C=C1CCCCC1
InChIInChI=1S/C14H11F13/c15-9(16,7-6-8-4-2-1-3-5-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,1-5H2
InChIKeyVXQVAPZCYGJBNH-UHFFFAOYSA-N
MW426.22 g/mol
LogP6.77
Rot. Bonds5

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane (PubChem CID 139264112) has the molecular formula C14H11F13 and a molecular weight of 426.22 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane
PubChem CID139264112
Molecular FormulaC14H11F13
Molecular Weight426.22 g/mol
Exact Mass426.07
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C=C1CCCCC1
InChIInChI=1S/C14H11F13/c15-9(16,7-6-8-4-2-1-3-5-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,1-5H2
InChIKeyVXQVAPZCYGJBNH-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 56.77
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane (CID 139264112) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C=C1CCCCC1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane?
The InChIKey is VXQVAPZCYGJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F13/c15-9(16,7-6-8-4-2-1-3-5-8)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,1-5H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane has a molecular weight of 426.22 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enylidenecyclohexane is sourced from PubChem (CID 139264112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).