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

C16H13Cl6N3O3 — CID 58028385

IUPAC[5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc(CO)c1CO
InChIInChI=1S/C16H13Cl6N3O3/c17-15(18,19)13-23-12(24-14(25-13)16(20,21)22)2-1-8-3-9(5-26)11(7-28)10(4-8)6-27/h1-4,26-28H,5-7H2
InChIKeyQJCJXCWNNQLMLB-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.17
Rot. Bonds5

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

[5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol (PubChem CID 58028385) has the molecular formula C16H13Cl6N3O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol
PubChem CID58028385
Molecular FormulaC16H13Cl6N3O3
Molecular Weight508.02 g/mol
Exact Mass504.91
IUPAC Name[5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc(CO)c1CO
InChIInChI=1S/C16H13Cl6N3O3/c17-15(18,19)13-23-12(24-14(25-13)16(20,21)22)2-1-8-3-9(5-26)11(7-28)10(4-8)6-27/h1-4,26-28H,5-7H2
InChIKeyQJCJXCWNNQLMLB-UHFFFAOYSA-N
XLogP4.17
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol?
The IUPAC name of [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol (CID 58028385) is [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol is OCc1cc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc(CO)c1CO.
What is the InChIKey of [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol?
The InChIKey is QJCJXCWNNQLMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl6N3O3/c17-15(18,19)13-23-12(24-14(25-13)16(20,21)22)2-1-8-3-9(5-26)11(7-28)10(4-8)6-27/h1-4,26-28H,5-7H2.
What are the key properties of [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol?
[5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol has a molecular weight of 508.02 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2,3-bis(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 58028385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).