1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene

C6HF7 — CID 12722398

IUPAC1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene
SMILESFC1=CC(F)=C(F)C(F)(F)C1(F)F
InChIInChI=1S/C6HF7/c7-2-1-3(8)5(10,11)6(12,13)4(2)9/h1H
InChIKeyXTXUYSZVBBKNLR-UHFFFAOYSA-N
MW206.06 g/mol
LogP3.27
Rot. Bonds

About 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene

1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene (PubChem CID 12722398) has the molecular formula C6HF7 and a molecular weight of 206.06 g/mol. Its IUPAC name is 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene
PubChem CID12722398
Molecular FormulaC6HF7
Molecular Weight206.06 g/mol
Exact Mass206.00
IUPAC Name1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene
SMILESFC1=CC(F)=C(F)C(F)(F)C1(F)F
InChIInChI=1S/C6HF7/c7-2-1-3(8)5(10,11)6(12,13)4(2)9/h1H
InChIKeyXTXUYSZVBBKNLR-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.06
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene?
The IUPAC name of 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene (CID 12722398) is 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene.
What is the SMILES notation for 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene?
The canonical SMILES for 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene is FC1=CC(F)=C(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene?
The InChIKey is XTXUYSZVBBKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF7/c7-2-1-3(8)5(10,11)6(12,13)4(2)9/h1H.
What are the key properties of 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene?
1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene has a molecular weight of 206.06 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,5,6,6-heptafluorocyclohexa-1,3-diene is sourced from PubChem (CID 12722398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).