1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene

C8H5F7 — CID 584294

IUPAC1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene
SMILESFC1=CC2(F)CCC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C8H5F7/c9-4-3-5(10)1-2-6(4,11)8(14,15)7(5,12)13/h3H,1-2H2
InChIKeyAHDFXGSOUBRVAB-UHFFFAOYSA-N
MW234.11 g/mol
LogP3.33
Rot. Bonds

About 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene

1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene (PubChem CID 584294) has the molecular formula C8H5F7 and a molecular weight of 234.11 g/mol. Its IUPAC name is 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene
PubChem CID584294
Molecular FormulaC8H5F7
Molecular Weight234.11 g/mol
Exact Mass234.03
IUPAC Name1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene
SMILESFC1=CC2(F)CCC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C8H5F7/c9-4-3-5(10)1-2-6(4,11)8(14,15)7(5,12)13/h3H,1-2H2
InChIKeyAHDFXGSOUBRVAB-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 53.33
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 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene?
The IUPAC name of 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene (CID 584294) is 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene is FC1=CC2(F)CCC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene?
The InChIKey is AHDFXGSOUBRVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F7/c9-4-3-5(10)1-2-6(4,11)8(14,15)7(5,12)13/h3H,1-2H2.
What are the key properties of 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene?
1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene has a molecular weight of 234.11 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,5,6,6-heptafluorobicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 584294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).