[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol

C15H11Cl6N3O2 — CID 59172720

IUPAC[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol
SMILESOCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1CO
InChIInChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)4-2-8-1-3-9(6-25)10(5-8)7-26/h1-5,25-26H,6-7H2
InChIKeyAZYIUMCMSCVKQY-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.68
Rot. Bonds4

About [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol

[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol (PubChem CID 59172720) has the molecular formula C15H11Cl6N3O2 and a molecular weight of 477.99 g/mol. Its IUPAC name is [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol
PubChem CID59172720
Molecular FormulaC15H11Cl6N3O2
Molecular Weight477.99 g/mol
Exact Mass474.90
IUPAC Name[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol
SMILESOCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1CO
InChIInChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)4-2-8-1-3-9(6-25)10(5-8)7-26/h1-5,25-26H,6-7H2
InChIKeyAZYIUMCMSCVKQY-UHFFFAOYSA-N
XLogP4.68
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol (CID 59172720) is [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol is OCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1CO.
What is the InChIKey of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is AZYIUMCMSCVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)4-2-8-1-3-9(6-25)10(5-8)7-26/h1-5,25-26H,6-7H2.
What are the key properties of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol?
[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 477.99 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 59172720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).