1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene

C8H4Cl6 — CID 18513248

IUPAC1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene
SMILESCc1c(Cl)cc(C(Cl)(Cl)Cl)c(Cl)c1Cl
InChIInChI=1S/C8H4Cl6/c1-3-5(9)2-4(8(12,13)14)7(11)6(3)10/h2H,1H3
InChIKeyUUZBPQVKLXHVII-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.78
Rot. Bonds

About 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene

1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene (PubChem CID 18513248) has the molecular formula C8H4Cl6 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene.

Molecular Properties

Compound Name1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene
PubChem CID18513248
Molecular FormulaC8H4Cl6
Molecular Weight312.84 g/mol
Exact Mass309.84
IUPAC Name1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene
SMILESCc1c(Cl)cc(C(Cl)(Cl)Cl)c(Cl)c1Cl
InChIInChI=1S/C8H4Cl6/c1-3-5(9)2-4(8(12,13)14)7(11)6(3)10/h2H,1H3
InChIKeyUUZBPQVKLXHVII-UHFFFAOYSA-N
XLogP5.78
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 ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,3,4-trichloro-2-methyl-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 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene?
The IUPAC name of 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene (CID 18513248) is 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene.
What is the SMILES notation for 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene?
The canonical SMILES for 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene is Cc1c(Cl)cc(C(Cl)(Cl)Cl)c(Cl)c1Cl.
What is the InChIKey of 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene?
The InChIKey is UUZBPQVKLXHVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl6/c1-3-5(9)2-4(8(12,13)14)7(11)6(3)10/h2H,1H3.
What are the key properties of 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene?
1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene has a molecular weight of 312.84 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trichloro-2-methyl-5-(trichloromethyl)benzene is sourced from PubChem (CID 18513248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).