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

C14H8Cl7N3O — CID 59172737

IUPAC[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol
SMILESOCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C14H8Cl7N3O/c15-9-5-7(1-3-8(9)6-25)2-4-10-22-11(13(16,17)18)24-12(23-10)14(19,20)21/h1-5,25H,6H2
InChIKeyQCTBNOCVABUYGM-UHFFFAOYSA-N
MW482.41 g/mol
LogP5.84
Rot. Bonds3

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

[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol (PubChem CID 59172737) has the molecular formula C14H8Cl7N3O and a molecular weight of 482.41 g/mol. Its IUPAC name is [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol
PubChem CID59172737
Molecular FormulaC14H8Cl7N3O
Molecular Weight482.41 g/mol
Exact Mass478.85
IUPAC Name[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol
SMILESOCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C14H8Cl7N3O/c15-9-5-7(1-3-8(9)6-25)2-4-10-22-11(13(16,17)18)24-12(23-10)14(19,20)21/h1-5,25H,6H2
InChIKeyQCTBNOCVABUYGM-UHFFFAOYSA-N
XLogP5.84
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenyl]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-chlorophenyl]methanol?
The IUPAC name of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol (CID 59172737) is [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol.
What is the SMILES notation for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol?
The canonical SMILES for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol is OCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl.
What is the InChIKey of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol?
The InChIKey is QCTBNOCVABUYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl7N3O/c15-9-5-7(1-3-8(9)6-25)2-4-10-22-11(13(16,17)18)24-12(23-10)14(19,20)21/h1-5,25H,6H2.
What are the key properties of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol?
[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-chlorophenyl]methanol has a molecular weight of 482.41 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-chlorophenyl]methanol is sourced from PubChem (CID 59172737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).