1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene

C8H5BrCl4 — CID 57045740

IUPAC1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene
SMILESClCc1cc(Br)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H5BrCl4/c9-7-2-5(4-10)1-6(3-7)8(11,12)13/h1-3H,4H2
InChIKeyCARBLMYBANPLBF-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.01
Rot. Bonds1

About 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene

1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene (PubChem CID 57045740) has the molecular formula C8H5BrCl4 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene
PubChem CID57045740
Molecular FormulaC8H5BrCl4
Molecular Weight322.84 g/mol
Exact Mass319.83
IUPAC Name1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene
SMILESClCc1cc(Br)cc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H5BrCl4/c9-7-2-5(4-10)1-6(3-7)8(11,12)13/h1-3H,4H2
InChIKeyCARBLMYBANPLBF-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene 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 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene?
The IUPAC name of 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene (CID 57045740) is 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene.
What is the SMILES notation for 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene?
The canonical SMILES for 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene is ClCc1cc(Br)cc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene?
The InChIKey is CARBLMYBANPLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl4/c9-7-2-5(4-10)1-6(3-7)8(11,12)13/h1-3H,4H2.
What are the key properties of 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene?
1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene has a molecular weight of 322.84 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(chloromethyl)-5-(trichloromethyl)benzene is sourced from PubChem (CID 57045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).