2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane

C13H9F17O2 — CID 12933494

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCCO1
InChIInChI=1S/C13H9F17O2/c14-6(15,3-5-4-31-1-2-32-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5H,1-4H2
InChIKeyGWJDQWCGMISTHV-UHFFFAOYSA-N
MW520.18 g/mol
LogP5.80
Rot. Bonds8

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane (PubChem CID 12933494) has the molecular formula C13H9F17O2 and a molecular weight of 520.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane
PubChem CID12933494
Molecular FormulaC13H9F17O2
Molecular Weight520.18 g/mol
Exact Mass520.03
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCCO1
InChIInChI=1S/C13H9F17O2/c14-6(15,3-5-4-31-1-2-32-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5H,1-4H2
InChIKeyGWJDQWCGMISTHV-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.18
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane (CID 12933494) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCCO1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane?
The InChIKey is GWJDQWCGMISTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17O2/c14-6(15,3-5-4-31-1-2-32-5)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5H,1-4H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane has a molecular weight of 520.18 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,4-dioxane is sourced from PubChem (CID 12933494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).