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

C10H7F7 — CID 594848

IUPAC1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=C(C)C2(F)C(F)=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C10H7F7/c1-4-5(2)8(13)6(11)3-7(4,12)9(14,15)10(8,16)17/h3H,1-2H3
InChIKeyKJIRZWYMJAUANP-UHFFFAOYSA-N
MW260.15 g/mol
LogP3.89
Rot. Bonds

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

1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 594848) has the molecular formula C10H7F7 and a molecular weight of 260.15 g/mol. Its IUPAC name is 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
PubChem CID594848
Molecular FormulaC10H7F7
Molecular Weight260.15 g/mol
Exact Mass260.04
IUPAC Name1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
SMILESCC1=C(C)C2(F)C(F)=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C10H7F7/c1-4-5(2)8(13)6(11)3-7(4,12)9(14,15)10(8,16)17/h3H,1-2H3
InChIKeyKJIRZWYMJAUANP-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 53.89
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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Related Compounds

1,2,7,7,8,8-Hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
CID 602796
1,6,7,7,8,8-Hexafluoro-2,3-bis(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
CID 619464
1,4-Ethano-5,8-methanonaphthalene, 1,2,3,4,5,8,9,9,10,10,11,11-dodecafluoro-1,4,5,8-tetrahydro-6-methyl-, (1alpha,4alpha,5beta,8beta)-
CID 619560
Decafluoro-alpha-methylstyrene
CID 129878302
1,4,7,7,8,8-Hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene
CID 581902
1,4,7,7,8,8-Hexafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene
CID 588411
1,4,5,5,6,6-Hexafluoro-2,3-dimethylbicyclo[2.2.2]oct-2-ene
CID 589036
1,4,7,7,8,8-Hexafluoro-2-methyl-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
CID 607235
1,4,7,7,8,8-Hexafluoro-2,3-bis(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
CID 619506
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-3-(trifluoromethyl)bicyclo[2.2.2]octa-2,5,7-triene
CID 10722128
1-Propan-2-yl-4-(trifluoromethyl)cyclohexene
CID 58270178
1-Propan-2-yl-5-(trifluoromethyl)cyclohexene
CID 88996182

Frequently Asked Questions

What is the IUPAC name of 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene (CID 594848) is 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene is CC1=C(C)C2(F)C(F)=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is KJIRZWYMJAUANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F7/c1-4-5(2)8(13)6(11)3-7(4,12)9(14,15)10(8,16)17/h3H,1-2H3.
What are the key properties of 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene?
1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 260.15 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7,7,8,8-heptafluoro-2,3-dimethylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 594848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).