(7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene

C9H5F7 — CID 5372814

IUPAC(7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene
SMILESF/C=C1\CC2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H5F7/c10-4-5-3-6(11)1-2-7(5,12)9(15,16)8(6,13)14/h1-2,4H,3H2/b5-4+
InChIKeyJCDPRAPWEUDPKW-SNAWJCMRSA-N
MW246.12 g/mol
LogP3.50
Rot. Bonds

About (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene

(7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene (PubChem CID 5372814) has the molecular formula C9H5F7 and a molecular weight of 246.12 g/mol. Its IUPAC name is (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name(7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene
PubChem CID5372814
Molecular FormulaC9H5F7
Molecular Weight246.12 g/mol
Exact Mass246.03
IUPAC Name(7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene
SMILESF/C=C1\CC2(F)C=CC1(F)C(F)(F)C2(F)F
InChIInChI=1S/C9H5F7/c10-4-5-3-6(11)1-2-7(5,12)9(15,16)8(6,13)14/h1-2,4H,3H2/b5-4+
InChIKeyJCDPRAPWEUDPKW-SNAWJCMRSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 53.50
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
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
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
1,4,5,5,6,6-Hexafluoro-7-methylidenebicyclo[2.2.2]oct-2-ene
CID 581636
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
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)-, (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 (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene (CID 5372814) is (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene is F/C=C1\CC2(F)C=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
The InChIKey is JCDPRAPWEUDPKW-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H5F7/c10-4-5-3-6(11)1-2-7(5,12)9(15,16)8(6,13)14/h1-2,4H,3H2/b5-4+.
What are the key properties of (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
(7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene has a molecular weight of 246.12 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 5372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).