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

C9H5F7 — CID 589409

IUPAC1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene
SMILESFC=C1CC2(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
InChIKeyJCDPRAPWEUDPKW-UHFFFAOYSA-N
MW246.12 g/mol
LogP3.50
Rot. Bonds

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

1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene (PubChem CID 589409) has the molecular formula C9H5F7 and a molecular weight of 246.12 g/mol. Its IUPAC name is 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene
PubChem CID589409
Molecular FormulaC9H5F7
Molecular Weight246.12 g/mol
Exact Mass246.03
IUPAC Name1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene
SMILESFC=C1CC2(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
InChIKeyJCDPRAPWEUDPKW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene (CID 589409) is 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene is FC=C1CC2(F)C=CC1(F)C(F)(F)C2(F)F.
What is the InChIKey of 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
The InChIKey is JCDPRAPWEUDPKW-UHFFFAOYSA-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.
What are the key properties of 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene?
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 1,4,5,5,6,6-hexafluoro-7-(fluoromethylidene)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 589409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).