6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene

C12H8BrF3 — CID 73011360

IUPAC6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene
SMILESFC1=CC(c2ccccc2)=CC(F)C1(F)Br
InChIInChI=1S/C12H8BrF3/c13-12(16)10(14)6-9(7-11(12)15)8-4-2-1-3-5-8/h1-7,10H
InChIKeyUGNJLKZSUIIXBP-UHFFFAOYSA-N
MW289.09 g/mol
LogP4.34
Rot. Bonds1

About 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene

6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene (PubChem CID 73011360) has the molecular formula C12H8BrF3 and a molecular weight of 289.09 g/mol. Its IUPAC name is 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene
PubChem CID73011360
Molecular FormulaC12H8BrF3
Molecular Weight289.09 g/mol
Exact Mass287.98
IUPAC Name6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene
SMILESFC1=CC(c2ccccc2)=CC(F)C1(F)Br
InChIInChI=1S/C12H8BrF3/c13-12(16)10(14)6-9(7-11(12)15)8-4-2-1-3-5-8/h1-7,10H
InChIKeyUGNJLKZSUIIXBP-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-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 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene?
The IUPAC name of 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene (CID 73011360) is 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene is FC1=CC(c2ccccc2)=CC(F)C1(F)Br.
What is the InChIKey of 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene?
The InChIKey is UGNJLKZSUIIXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3/c13-12(16)10(14)6-9(7-11(12)15)8-4-2-1-3-5-8/h1-7,10H.
What are the key properties of 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene?
6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene has a molecular weight of 289.09 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,5,6-trifluoro-3-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 73011360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).