1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene

C9H6F6 — CID 581636

IUPAC1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene
SMILESC=C1CC2(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/h2-3H,1,4H2
InChIKeyCYAFNNBVYPNUFC-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.20
Rot. Bonds

About 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene

1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene (PubChem CID 581636) has the molecular formula C9H6F6 and a molecular weight of 228.13 g/mol. Its IUPAC name is 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene
PubChem CID581636
Molecular FormulaC9H6F6
Molecular Weight228.13 g/mol
Exact Mass228.04
IUPAC Name1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene
SMILESC=C1CC2(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/h2-3H,1,4H2
InChIKeyCYAFNNBVYPNUFC-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 ≤ 500228.13
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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Related Compounds

1,2,3,4,5,5,6,6-Octafluorobicyclo[2.2.2]oct-2-ene
CID 592488
5,6-Bis(difluoromethylidene)bicyclo[2.2.2]oct-2-ene
CID 101505863
1,4,5,5,6,6-Hexafluorobicyclo[2.2.2]oct-2-ene
CID 575763
1,4,7,7,8,8-Hexafluoro-2-methylbicyclo[2.2.2]octa-2,5-diene
CID 581902
1,2,4,5,5,6,6-Heptafluorobicyclo[2.2.2]oct-2-ene
CID 584294
Bicyclo[2.2.2]oct-2-ene, 1,2,3,4,5,5,6,6-octafluoro-7-methylene-
CID 596412
1,2,7,7,8,8-Hexafluoro-5-(trifluoromethyl)bicyclo[2.2.2]octa-2,5-diene
CID 602796
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
Bicyclo[2.2.2]oct-2-ene, 1,4,5,5,6,6-hexafluoro-7-(fluoromethylene)-, (E)-
CID 5372814
Bicyclo[2.2.2]oct-2-ene, 1,4,5,5,6,6-hexafluoro-7-(fluoromethylene)-, (Z)-
CID 5372815
(7E)-1,4,5,5,6,6-Hexafluoro-7-(fluoromethylene)-8-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene
CID 5372831

Frequently Asked Questions

What is the IUPAC name of 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene?
The IUPAC name of 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene (CID 581636) is 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene is C=C1CC2(F)C=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene?
The InChIKey is CYAFNNBVYPNUFC-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/h2-3H,1,4H2.
What are the key properties of 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene?
1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene has a molecular weight of 228.13 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 1,4,5,5,6,6-hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 581636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).