2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane

C11H9F13O — CID 18950092

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCO1
InChIInChI=1S/C11H9F13O/c12-6(13,5-3-1-2-4-25-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2
InChIKeyKDYOMFOKUGAAHG-UHFFFAOYSA-N
MW404.17 g/mol
LogP5.29
Rot. Bonds5

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane (PubChem CID 18950092) has the molecular formula C11H9F13O and a molecular weight of 404.17 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane
PubChem CID18950092
Molecular FormulaC11H9F13O
Molecular Weight404.17 g/mol
Exact Mass404.04
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCO1
InChIInChI=1S/C11H9F13O/c12-6(13,5-3-1-2-4-25-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2
InChIKeyKDYOMFOKUGAAHG-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane (CID 18950092) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCCO1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane?
The InChIKey is KDYOMFOKUGAAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O/c12-6(13,5-3-1-2-4-25-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane has a molecular weight of 404.17 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxane is sourced from PubChem (CID 18950092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).