1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene

C10H8F6 — CID 588411

IUPAC1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=C(C)C2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C10H8F6/c1-5-6(2)8(12)4-3-7(5,11)9(13,14)10(8,15)16/h3-4H,1-2H3
InChIKeyJCSXMSMXYUPENX-UHFFFAOYSA-N
MW242.16 g/mol
LogP3.59
Rot. Bonds

About 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene

1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 588411) has the molecular formula C10H8F6 and a molecular weight of 242.16 g/mol. Its IUPAC name is 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
PubChem CID588411
Molecular FormulaC10H8F6
Molecular Weight242.16 g/mol
Exact Mass242.05
IUPAC Name1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=C(C)C2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C10H8F6/c1-5-6(2)8(12)4-3-7(5,11)9(13,14)10(8,15)16/h3-4H,1-2H3
InChIKeyJCSXMSMXYUPENX-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 53.59
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-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene (CID 588411) is 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene is CC1=C(C)C2(F)C=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is JCSXMSMXYUPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6/c1-5-6(2)8(12)4-3-7(5,11)9(13,14)10(8,15)16/h3-4H,1-2H3.
What are the key properties of 1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
1,4,7,7,8,8-hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 242.16 g/mol, XLogP of 3.59, 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-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 588411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).