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

C15H11Cl6N3O2 — CID 12039372

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C15H11Cl6N3O2/c1-25-9-5-3-8(7-10(9)26-2)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7H,1-2H3/b6-4+
InChIKeyZJRNXDIVAGHETA-GQCTYLIASA-N
MW477.99 g/mol
LogP5.71
Rot. Bonds4

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

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 12039372) has the molecular formula C15H11Cl6N3O2 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID12039372
Molecular FormulaC15H11Cl6N3O2
Molecular Weight477.99 g/mol
Exact Mass474.90
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C15H11Cl6N3O2/c1-25-9-5-3-8(7-10(9)26-2)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7H,1-2H3/b6-4+
InChIKeyZJRNXDIVAGHETA-GQCTYLIASA-N
XLogP5.71
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 12039372) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is COc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is ZJRNXDIVAGHETA-GQCTYLIASA-N. The full InChI is InChI=1S/C15H11Cl6N3O2/c1-25-9-5-3-8(7-10(9)26-2)4-6-11-22-12(14(16,17)18)24-13(23-11)15(19,20)21/h3-7H,1-2H3/b6-4+.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 477.99 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 12039372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).