5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene

C7H8BrF — CID 126706790

IUPAC5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene
SMILESCC1=C(F)CC(Br)C=C1
InChIInChI=1S/C7H8BrF/c1-5-2-3-6(8)4-7(5)9/h2-3,6H,4H2,1H3
InChIKeyPEIONQDOSQMQCT-UHFFFAOYSA-N
MW191.04 g/mol
LogP2.95
Rot. Bonds

About 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene

5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene (PubChem CID 126706790) has the molecular formula C7H8BrF and a molecular weight of 191.04 g/mol. Its IUPAC name is 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene
PubChem CID126706790
Molecular FormulaC7H8BrF
Molecular Weight191.04 g/mol
Exact Mass189.98
IUPAC Name5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene
SMILESCC1=C(F)CC(Br)C=C1
InChIInChI=1S/C7H8BrF/c1-5-2-3-6(8)4-7(5)9/h2-3,6H,4H2,1H3
InChIKeyPEIONQDOSQMQCT-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-bromo-1-fluoro-2-methylcyclohexa-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-bromo-1-fluoro-2-methylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene (CID 126706790) is 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene is CC1=C(F)CC(Br)C=C1.
What is the InChIKey of 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene?
The InChIKey is PEIONQDOSQMQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF/c1-5-2-3-6(8)4-7(5)9/h2-3,6H,4H2,1H3.
What are the key properties of 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene?
5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene has a molecular weight of 191.04 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-fluoro-2-methylcyclohexa-1,3-diene is sourced from PubChem (CID 126706790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).