1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene

C10H5F9 — CID 607235

IUPAC1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
SMILESCC1=C(C(F)(F)F)C2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C10H5F9/c1-4-5(8(13,14)15)7(12)3-2-6(4,11)9(16,17)10(7,18)19/h2-3H,1H3
InChIKeyQXUOMWUPEUVTEI-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.14
Rot. Bonds

About 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene

1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene (PubChem CID 607235) has the molecular formula C10H5F9 and a molecular weight of 296.13 g/mol. Its IUPAC name is 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
PubChem CID607235
Molecular FormulaC10H5F9
Molecular Weight296.13 g/mol
Exact Mass296.02
IUPAC Name1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
SMILESCC1=C(C(F)(F)F)C2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C10H5F9/c1-4-5(8(13,14)15)7(12)3-2-6(4,11)9(16,17)10(7,18)19/h2-3H,1H3
InChIKeyQXUOMWUPEUVTEI-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.14
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-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene (CID 607235) is 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene is CC1=C(C(F)(F)F)C2(F)C=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
The InChIKey is QXUOMWUPEUVTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F9/c1-4-5(8(13,14)15)7(12)3-2-6(4,11)9(16,17)10(7,18)19/h2-3H,1H3.
What are the key properties of 1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene?
1,4,7,7,8,8-hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene has a molecular weight of 296.13 g/mol, XLogP of 4.14, 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-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 607235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).