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

C12H7Cl6N3O — CID 19163

IUPAC2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
InChIKeyQRHHZFRCJDAUNA-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.20
Rot. Bonds2

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

2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 19163) has the molecular formula C12H7Cl6N3O and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID19163
Molecular FormulaC12H7Cl6N3O
Molecular Weight421.93 g/mol
Exact Mass418.87
IUPAC Name2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
InChIKeyQRHHZFRCJDAUNA-UHFFFAOYSA-N
XLogP5.20
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.20
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-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 19163) is 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is QRHHZFRCJDAUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine?
2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 421.93 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 19163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).