1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane

C13H13F13 — CID 59248249

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCC1
InChIInChI=1S/C13H13F13/c14-8(15,7-5-3-1-2-4-6-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,1-6H2
InChIKeyKCMYVTIXGOYZPG-UHFFFAOYSA-N
MW416.22 g/mol
LogP6.70
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane (PubChem CID 59248249) has the molecular formula C13H13F13 and a molecular weight of 416.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane
PubChem CID59248249
Molecular FormulaC13H13F13
Molecular Weight416.22 g/mol
Exact Mass416.08
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCC1
InChIInChI=1S/C13H13F13/c14-8(15,7-5-3-1-2-4-6-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,1-6H2
InChIKeyKCMYVTIXGOYZPG-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.22
LogP ≤ 56.70
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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane (CID 59248249) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCCC1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane?
The InChIKey is KCMYVTIXGOYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F13/c14-8(15,7-5-3-1-2-4-6-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h7H,1-6H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane has a molecular weight of 416.22 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylcycloheptane is sourced from PubChem (CID 59248249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).