5,6-dibromo-5-fluorocyclohexa-1,3-diene

C6H5Br2F — CID 66666104

IUPAC5,6-dibromo-5-fluorocyclohexa-1,3-diene
SMILESFC1(Br)C=CC=CC1Br
InChIInChI=1S/C6H5Br2F/c7-5-3-1-2-4-6(5,8)9/h1-5H
InChIKeyMBFHEVPCCFIIKX-UHFFFAOYSA-N
MW255.91 g/mol
LogP2.94
Rot. Bonds

About 5,6-dibromo-5-fluorocyclohexa-1,3-diene

5,6-dibromo-5-fluorocyclohexa-1,3-diene (PubChem CID 66666104) has the molecular formula C6H5Br2F and a molecular weight of 255.91 g/mol. Its IUPAC name is 5,6-dibromo-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dibromo-5-fluorocyclohexa-1,3-diene
PubChem CID66666104
Molecular FormulaC6H5Br2F
Molecular Weight255.91 g/mol
Exact Mass253.87
IUPAC Name5,6-dibromo-5-fluorocyclohexa-1,3-diene
SMILESFC1(Br)C=CC=CC1Br
InChIInChI=1S/C6H5Br2F/c7-5-3-1-2-4-6(5,8)9/h1-5H
InChIKeyMBFHEVPCCFIIKX-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.91
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,6-dibromo-5-fluorocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 5,6-dibromo-5-fluorocyclohexa-1,3-diene (CID 66666104) is 5,6-dibromo-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dibromo-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dibromo-5-fluorocyclohexa-1,3-diene is FC1(Br)C=CC=CC1Br.
What is the InChIKey of 5,6-dibromo-5-fluorocyclohexa-1,3-diene?
The InChIKey is MBFHEVPCCFIIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2F/c7-5-3-1-2-4-6(5,8)9/h1-5H.
What are the key properties of 5,6-dibromo-5-fluorocyclohexa-1,3-diene?
5,6-dibromo-5-fluorocyclohexa-1,3-diene has a molecular weight of 255.91 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 66666104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).