2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C12H5Cl8N3 — CID 89227954

IUPAC2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H5Cl8N3/c13-7(14)5-1-3-6(4-2-5)8-21-9(11(15,16)17)23-10(22-8)12(18,19)20/h1-4,7H
InChIKeyRUKWZNXWUANTHW-UHFFFAOYSA-N
MW474.82 g/mol
LogP6.67
Rot. Bonds2

About 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 89227954) has the molecular formula C12H5Cl8N3 and a molecular weight of 474.82 g/mol. Its IUPAC name is 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID89227954
Molecular FormulaC12H5Cl8N3
Molecular Weight474.82 g/mol
Exact Mass470.80
IUPAC Name2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClC(Cl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H5Cl8N3/c13-7(14)5-1-3-6(4-2-5)8-21-9(11(15,16)17)23-10(22-8)12(18,19)20/h1-4,7H
InChIKeyRUKWZNXWUANTHW-UHFFFAOYSA-N
XLogP6.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine 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 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 89227954) is 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is ClC(Cl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is RUKWZNXWUANTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl8N3/c13-7(14)5-1-3-6(4-2-5)8-21-9(11(15,16)17)23-10(22-8)12(18,19)20/h1-4,7H.
What are the key properties of 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 474.82 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 89227954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).