1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene

C9H3F9 — CID 602796

IUPAC1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
SMILESFC1=CC2C(C(F)(F)F)=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H3F9/c10-5-1-3-4(8(14,15)16)2-6(5,11)9(17,18)7(3,12)13/h1-3H
InChIKeyOYNJOBHOBVFMGY-UHFFFAOYSA-N
MW282.11 g/mol
LogP3.95
Rot. Bonds

About 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene

1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene (PubChem CID 602796) has the molecular formula C9H3F9 and a molecular weight of 282.11 g/mol. Its IUPAC name is 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
PubChem CID602796
Molecular FormulaC9H3F9
Molecular Weight282.11 g/mol
Exact Mass282.01
IUPAC Name1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
SMILESFC1=CC2C(C(F)(F)F)=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H3F9/c10-5-1-3-4(8(14,15)16)2-6(5,11)9(17,18)7(3,12)13/h1-3H
InChIKeyOYNJOBHOBVFMGY-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 53.95
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 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene (CID 602796) is 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene is FC1=CC2C(C(F)(F)F)=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
The InChIKey is OYNJOBHOBVFMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F9/c10-5-1-3-4(8(14,15)16)2-6(5,11)9(17,18)7(3,12)13/h1-3H.
What are the key properties of 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene has a molecular weight of 282.11 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7,7,8,8-hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 602796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).