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

C13H9Cl6N3O2 — CID 11669615

IUPAC2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C13H9Cl6N3O2/c1-23-7-4-3-6(5-8(7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3
InChIKeyRLYHOBWTMJVPGB-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.21
Rot. Bonds3

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

2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 11669615) has the molecular formula C13H9Cl6N3O2 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID11669615
Molecular FormulaC13H9Cl6N3O2
Molecular Weight451.95 g/mol
Exact Mass448.88
IUPAC Name2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C13H9Cl6N3O2/c1-23-7-4-3-6(5-8(7)24-2)9-20-10(12(14,15)16)22-11(21-9)13(17,18)19/h3-5H,1-2H3
InChIKeyRLYHOBWTMJVPGB-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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Related Compounds

1,3,5-Triazine-2,4-diamine, 6-(4-methoxyphenyl)-
CID 34921
2-(1,3-Benzodioxol-5-yl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 9867644
2-(4-Methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 19163
6-(1,3-Benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
CID 57328524
2-(3,4-Dimethoxystyryl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 12039372
2,4-Bis(3,4-dimethoxyphenyl)-1,3,5-triazine
CID 388432
6-[4-[(4-Fluorophenyl)methoxy]-3-methoxy-phenyl]-1,3,5-triazine-2,4-diamine
CID 129907241
6-[3-(4-Chlorophenoxy)-4-methoxyphenyl]-1,3,5-triazine-2,4-diamine
CID 171353014
2,4-Dichloro-6-(4-methoxyphenyl)(1,3,5)triazine
CID 11010569
4-(Trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 176424678
2,4-Dimethoxy-6-(4-methoxyphenyl)-1,3,5-triazine
CID 405721
2-(4-Methoxyphenyl)-4,6-dimethyl-1,3,5-triazine
CID 12798600

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 11669615) is 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is RLYHOBWTMJVPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl6N3O2/c1-23-7-4-3-6(5-8(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-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(3,4-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-(3,4-dimethoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 11669615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).