2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol

C15H11Cl6N3O2 — CID 6441946

IUPAC2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol
SMILESOCCOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)6-3-9-1-4-10(5-2-9)26-8-7-25/h1-6,25H,7-8H2/b6-3+
InChIKeyDYNCQGWLQDAERY-ZZXKWVIFSA-N
MW477.99 g/mol
LogP5.07
Rot. Bonds5

About 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol

2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol (PubChem CID 6441946) has the molecular formula C15H11Cl6N3O2 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol
PubChem CID6441946
Molecular FormulaC15H11Cl6N3O2
Molecular Weight477.99 g/mol
Exact Mass474.90
IUPAC Name2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol
SMILESOCCOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)6-3-9-1-4-10(5-2-9)26-8-7-25/h1-6,25H,7-8H2/b6-3+
InChIKeyDYNCQGWLQDAERY-ZZXKWVIFSA-N
XLogP5.07
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol 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 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol (CID 6441946) is 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol is OCCOc1ccc(/C=C/c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol?
The InChIKey is DYNCQGWLQDAERY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H11Cl6N3O2/c16-14(17,18)12-22-11(23-13(24-12)15(19,20)21)6-3-9-1-4-10(5-2-9)26-8-7-25/h1-6,25H,7-8H2/b6-3+.
What are the key properties of 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol?
2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol has a molecular weight of 477.99 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol is sourced from PubChem (CID 6441946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).