1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene

C9H6F6 — CID 581902

IUPAC1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=CC2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H6F6/c1-5-4-6(10)2-3-7(5,11)9(14,15)8(6,12)13/h2-4H,1H3
InChIKeyLYYOGCPHYMLJNU-UHFFFAOYSA-N
MW228.14 g/mol
LogP3.20
Rot. Bonds

About 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene

1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 581902) has the molecular formula C9H6F6 and a molecular weight of 228.14 g/mol. Its IUPAC name is 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene
PubChem CID581902
Molecular FormulaC9H6F6
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=CC2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H6F6/c1-5-4-6(10)2-3-7(5,11)9(14,15)8(6,12)13/h2-4H,1H3
InChIKeyLYYOGCPHYMLJNU-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene (CID 581902) is 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene is CC1=CC2(F)C=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is LYYOGCPHYMLJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6/c1-5-4-6(10)2-3-7(5,11)9(14,15)8(6,12)13/h2-4H,1H3.
What are the key properties of 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene?
1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 228.14 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,7,8,8-hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 581902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).