2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

C13H9Cl6N3O2 — CID 19770062

IUPAC2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1cc(OC)cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H9Cl6N3O2/c1-23-7-3-6(4-8(5-7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3
InChIKeyDMEWHJDCFUPARR-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.21
Rot. Bonds3

About 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 19770062) has the molecular formula C13H9Cl6N3O2 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID19770062
Molecular FormulaC13H9Cl6N3O2
Molecular Weight451.95 g/mol
Exact Mass448.88
IUPAC Name2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1cc(OC)cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C13H9Cl6N3O2/c1-23-7-3-6(4-8(5-7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3
InChIKeyDMEWHJDCFUPARR-UHFFFAOYSA-N
XLogP5.21
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.21
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-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 19770062) is 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is COc1cc(OC)cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is DMEWHJDCFUPARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl6N3O2/c1-23-7-3-6(4-8(5-7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 451.95 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 19770062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).