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

C14H8Cl7N3O — CID 57293597

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C14H8Cl7N3O/c1-25-9-4-2-7(6-8(9)15)3-5-10-22-11(13(16,17)18)24-12(23-10)14(19,20)21/h2-6H,1H3
InChIKeyZGGKZNFXQKZCOG-UHFFFAOYSA-N
MW482.41 g/mol
LogP6.36
Rot. Bonds3

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

2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 57293597) has the molecular formula C14H8Cl7N3O and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID57293597
Molecular FormulaC14H8Cl7N3O
Molecular Weight482.41 g/mol
Exact Mass478.85
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C14H8Cl7N3O/c1-25-9-4-2-7(6-8(9)15)3-5-10-22-11(13(16,17)18)24-12(23-10)14(19,20)21/h2-6H,1H3
InChIKeyZGGKZNFXQKZCOG-UHFFFAOYSA-N
XLogP6.36
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 57293597) is 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is COc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is ZGGKZNFXQKZCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl7N3O/c1-25-9-4-2-7(6-8(9)15)3-5-10-22-11(13(16,17)18)24-12(23-10)14(19,20)21/h2-6H,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 482.41 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 57293597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).