6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane

C15H13F13O — CID 19013694

IUPAC6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1CC2CC1C1OC21
InChIInChI=1S/C15H13F13O/c16-10(17,2-1-5-3-6-4-7(5)9-8(6)29-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-9H,1-4H2
InChIKeyFJONGVWCJXAACU-UHFFFAOYSA-N
MW456.24 g/mol
LogP5.93
Rot. Bonds7

About 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane

6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 19013694) has the molecular formula C15H13F13O and a molecular weight of 456.24 g/mol. Its IUPAC name is 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID19013694
Molecular FormulaC15H13F13O
Molecular Weight456.24 g/mol
Exact Mass456.08
IUPAC Name6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1CC2CC1C1OC21
InChIInChI=1S/C15H13F13O/c16-10(17,2-1-5-3-6-4-7(5)9-8(6)29-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-9H,1-4H2
InChIKeyFJONGVWCJXAACU-UHFFFAOYSA-N
XLogP5.93
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octahydro-2,6-methano-2H-indeno(5,6-b)oxirene
CID 110749
2,3,3,4,4,5,5,6-Octafluoro-9-oxatetracyclo[5.3.1.02,6.08,10]undecane
CID 12040133
2,3-Epoxy-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane
CID 19013691
2,3-Epoxy-5,5-bis(trifluoromethyl)bicyclo-[2.2.1]heptane
CID 19013692
2,3-Epoxy-5,6,6-trifluoro-5-(trifluoromethyl)bicyclo[2.2.1]heptane
CID 19013693
2,3-Epoxy-5-(perfluorooctyl)bicyclo[2.2.1]heptane
CID 19013695
2,3-Epoxy-5-(perfluorohexyl)bicyclo[2.2.1]heptane
CID 19013696
1,1,1,3,3,3-Hexafluoro-2-(3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl)propan-2-ol
CID 20826539
2,3,3,4,5,5,6-Heptafluoro-4-methyl-9-oxatetracyclo[5.3.1.02,6.08,10]undecane
CID 22088754
5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononoxy)-2,3-dimethylbicyclo[2.2.1]heptane
CID 57940005
2,3-Dimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
CID 57940022
2-[(2-Methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
CID 58436012

Frequently Asked Questions

What is the IUPAC name of 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane (CID 19013694) is 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1CC2CC1C1OC21.
What is the InChIKey of 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is FJONGVWCJXAACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F13O/c16-10(17,2-1-5-3-6-4-7(5)9-8(6)29-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-9H,1-4H2.
What are the key properties of 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane?
6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 456.24 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 19013694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).