1,6-dichloro-6-fluorocyclohexa-1,4-diene

C6H5Cl2F — CID 18407280

IUPAC1,6-dichloro-6-fluorocyclohexa-1,4-diene
SMILESFC1(Cl)C=CCC=C1Cl
InChIInChI=1S/C6H5Cl2F/c7-5-3-1-2-4-6(5,8)9/h2-4H,1H2
InChIKeyHINLZHRNKSTCLG-UHFFFAOYSA-N
MW167.01 g/mol
LogP2.97
Rot. Bonds

About 1,6-dichloro-6-fluorocyclohexa-1,4-diene

1,6-dichloro-6-fluorocyclohexa-1,4-diene (PubChem CID 18407280) has the molecular formula C6H5Cl2F and a molecular weight of 167.01 g/mol. Its IUPAC name is 1,6-dichloro-6-fluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name1,6-dichloro-6-fluorocyclohexa-1,4-diene
PubChem CID18407280
Molecular FormulaC6H5Cl2F
Molecular Weight167.01 g/mol
Exact Mass165.98
IUPAC Name1,6-dichloro-6-fluorocyclohexa-1,4-diene
SMILESFC1(Cl)C=CCC=C1Cl
InChIInChI=1S/C6H5Cl2F/c7-5-3-1-2-4-6(5,8)9/h2-4H,1H2
InChIKeyHINLZHRNKSTCLG-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.01
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dichloro-6-fluorocyclohexa-1,4-diene?
The IUPAC name of 1,6-dichloro-6-fluorocyclohexa-1,4-diene (CID 18407280) is 1,6-dichloro-6-fluorocyclohexa-1,4-diene.
What is the SMILES notation for 1,6-dichloro-6-fluorocyclohexa-1,4-diene?
The canonical SMILES for 1,6-dichloro-6-fluorocyclohexa-1,4-diene is FC1(Cl)C=CCC=C1Cl.
What is the InChIKey of 1,6-dichloro-6-fluorocyclohexa-1,4-diene?
The InChIKey is HINLZHRNKSTCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2F/c7-5-3-1-2-4-6(5,8)9/h2-4H,1H2.
What are the key properties of 1,6-dichloro-6-fluorocyclohexa-1,4-diene?
1,6-dichloro-6-fluorocyclohexa-1,4-diene has a molecular weight of 167.01 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dichloro-6-fluorocyclohexa-1,4-diene is sourced from PubChem (CID 18407280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).