3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane

C12H9F13O — CID 19013697

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCC2OC2C1
InChIInChI=1S/C12H9F13O/c13-7(14,4-1-2-5-6(3-4)26-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6H,1-3H2
InChIKeyVQCQICGSUVMJCI-UHFFFAOYSA-N
MW416.18 g/mol
LogP5.29
Rot. Bonds5

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane

3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 19013697) has the molecular formula C12H9F13O and a molecular weight of 416.18 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID19013697
Molecular FormulaC12H9F13O
Molecular Weight416.18 g/mol
Exact Mass416.04
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCC2OC2C1
InChIInChI=1S/C12H9F13O/c13-7(14,4-1-2-5-6(3-4)26-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6H,1-3H2
InChIKeyVQCQICGSUVMJCI-UHFFFAOYSA-N
XLogP5.29
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.18
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane (CID 19013697) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCC2OC2C1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VQCQICGSUVMJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13O/c13-7(14,4-1-2-5-6(3-4)26-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4-6H,1-3H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane?
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 416.18 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 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 19013697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).