1,3-bis(trichloromethyl)benzene

C8H4Cl6 — CID 13434

IUPAC1,3-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChIKeyGGZIUXGYCNYNNV-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.34
Rot. Bonds

About 1,3-bis(trichloromethyl)benzene

1,3-bis(trichloromethyl)benzene (PubChem CID 13434) has the molecular formula C8H4Cl6 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1,3-bis(trichloromethyl)benzene.

Molecular Properties

Compound Name1,3-bis(trichloromethyl)benzene
PubChem CID13434
Molecular FormulaC8H4Cl6
Molecular Weight312.84 g/mol
Exact Mass309.84
IUPAC Name1,3-bis(trichloromethyl)benzene
SMILESClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChIKeyGGZIUXGYCNYNNV-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(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 1,3-bis(trichloromethyl)benzene?
The IUPAC name of 1,3-bis(trichloromethyl)benzene (CID 13434) is 1,3-bis(trichloromethyl)benzene.
What is the SMILES notation for 1,3-bis(trichloromethyl)benzene?
The canonical SMILES for 1,3-bis(trichloromethyl)benzene is ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1,3-bis(trichloromethyl)benzene?
The InChIKey is GGZIUXGYCNYNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H.
What are the key properties of 1,3-bis(trichloromethyl)benzene?
1,3-bis(trichloromethyl)benzene has a molecular weight of 312.84 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trichloromethyl)benzene is sourced from PubChem (CID 13434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).