1-chloro-3-(2,2,2-tribromoethyl)benzene

C8H6Br3Cl — CID 54491677

IUPAC1-chloro-3-(2,2,2-tribromoethyl)benzene
SMILESClc1cccc(CC(Br)(Br)Br)c1
InChIInChI=1S/C8H6Br3Cl/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5H2
InChIKeyMODUQEVNWMJGKY-UHFFFAOYSA-N
MW377.30 g/mol
LogP4.72
Rot. Bonds1

About 1-chloro-3-(2,2,2-tribromoethyl)benzene

1-chloro-3-(2,2,2-tribromoethyl)benzene (PubChem CID 54491677) has the molecular formula C8H6Br3Cl and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-chloro-3-(2,2,2-tribromoethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,2,2-tribromoethyl)benzene
PubChem CID54491677
Molecular FormulaC8H6Br3Cl
Molecular Weight377.30 g/mol
Exact Mass373.77
IUPAC Name1-chloro-3-(2,2,2-tribromoethyl)benzene
SMILESClc1cccc(CC(Br)(Br)Br)c1
InChIInChI=1S/C8H6Br3Cl/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5H2
InChIKeyMODUQEVNWMJGKY-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(2,2,2-tribromoethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
1-chloro-3-(2,2-dimethoxypropyl)benzene
CID 102600712
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
1-[2-(bromomethyl)-2-methylpentyl]-3-chlorobenzene
CID 66047818
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
CID 79447991
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
1-chloro-3-octylbenzene
CID 11458768
2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79449871
lithium (3-chlorophenyl)methylazanide
CID 142040890
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
1-chloro-3-(3-fluoropropyl)benzene
CID 54201496
1-(3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-amine
CID 114834017

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,2,2-tribromoethyl)benzene?
The IUPAC name of 1-chloro-3-(2,2,2-tribromoethyl)benzene (CID 54491677) is 1-chloro-3-(2,2,2-tribromoethyl)benzene.
What is the SMILES notation for 1-chloro-3-(2,2,2-tribromoethyl)benzene?
The canonical SMILES for 1-chloro-3-(2,2,2-tribromoethyl)benzene is Clc1cccc(CC(Br)(Br)Br)c1.
What is the InChIKey of 1-chloro-3-(2,2,2-tribromoethyl)benzene?
The InChIKey is MODUQEVNWMJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br3Cl/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5H2.
What are the key properties of 1-chloro-3-(2,2,2-tribromoethyl)benzene?
1-chloro-3-(2,2,2-tribromoethyl)benzene has a molecular weight of 377.30 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2,2-tribromoethyl)benzene is sourced from PubChem (CID 54491677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).