2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

C13H6Cl7N3 — CID 18400263

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H6Cl7N3/c14-8-4-1-7(2-5-8)3-6-9-21-10(12(15,16)17)23-11(22-9)13(18,19)20/h1-6H/b6-3+
InChIKeyJWKRKQYJIZLNFB-ZZXKWVIFSA-N
MW452.38 g/mol
LogP6.35
Rot. Bonds2

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 18400263) has the molecular formula C13H6Cl7N3 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID18400263
Molecular FormulaC13H6Cl7N3
Molecular Weight452.38 g/mol
Exact Mass448.84
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESClc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C13H6Cl7N3/c14-8-4-1-7(2-5-8)3-6-9-21-10(12(15,16)17)23-11(22-9)13(18,19)20/h1-6H/b6-3+
InChIKeyJWKRKQYJIZLNFB-ZZXKWVIFSA-N
XLogP6.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 18400263) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is Clc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is JWKRKQYJIZLNFB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H6Cl7N3/c14-8-4-1-7(2-5-8)3-6-9-21-10(12(15,16)17)23-11(22-9)13(18,19)20/h1-6H/b6-3+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 452.38 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 18400263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).