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

C14H9Cl6N3O — CID 58454529

IUPAC[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol
SMILESOCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C14H9Cl6N3O/c15-13(16,17)11-21-10(22-12(23-11)14(18,19)20)6-5-8-1-3-9(7-24)4-2-8/h1-6,24H,7H2
InChIKeyBWIOSUZEZBDWHP-UHFFFAOYSA-N
MW447.96 g/mol
LogP5.19
Rot. Bonds3

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

[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol (PubChem CID 58454529) has the molecular formula C14H9Cl6N3O and a molecular weight of 447.96 g/mol. Its IUPAC name is [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol
PubChem CID58454529
Molecular FormulaC14H9Cl6N3O
Molecular Weight447.96 g/mol
Exact Mass444.89
IUPAC Name[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol
SMILESOCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C14H9Cl6N3O/c15-13(16,17)11-21-10(22-12(23-11)14(18,19)20)6-5-8-1-3-9(7-24)4-2-8/h1-6,24H,7H2
InChIKeyBWIOSUZEZBDWHP-UHFFFAOYSA-N
XLogP5.19
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol?
The IUPAC name of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol (CID 58454529) is [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol?
The canonical SMILES for [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol is OCc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol?
The InChIKey is BWIOSUZEZBDWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6N3O/c15-13(16,17)11-21-10(22-12(23-11)14(18,19)20)6-5-8-1-3-9(7-24)4-2-8/h1-6,24H,7H2.
What are the key properties of [4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol?
[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenyl]methanol has a molecular weight of 447.96 g/mol, XLogP of 5.19, 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]phenyl]methanol is sourced from PubChem (CID 58454529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).