2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol
C28H20Cl12N6O4 — CID 158931567
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.OCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C15H11Cl6N3O2.C13H9Cl6N3O2/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;14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)7-1-3-8(4-2-7)24-6-5-23/h1-6,25H,7-8H2;1-4,23H,5-6H2
InChIKeyJJCYRQSZQYQEJT-UHFFFAOYSA-N
MW929.94 g/mol
LogP9.63
Rot. Bonds9
About 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol
2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol (PubChem CID 158931567) has the molecular formula C28H20Cl12N6O4 and a molecular weight of 929.94 g/mol. Its IUPAC name is 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol.
Molecular Properties
| Compound Name | 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol |
|---|---|
| PubChem CID | 158931567 |
| Molecular Formula | C28H20Cl12N6O4 |
| Molecular Weight | 929.94 g/mol |
| Exact Mass | 923.78 |
| IUPAC Name | 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol |
| SMILES | OCCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.OCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1 |
| InChI | InChI=1S/C15H11Cl6N3O2.C13H9Cl6N3O2/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;14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)7-1-3-8(4-2-7)24-6-5-23/h1-6,25H,7-8H2;1-4,23H,5-6H2 |
| InChIKey | JJCYRQSZQYQEJT-UHFFFAOYSA-N |
| XLogP | 9.63 |
| TPSA | 136.26 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 929.94 |
| LogP ≤ 5 | 9.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol (CID 158931567) is 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol is OCCOc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.OCCOc1ccc(C=Cc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol?
The InChIKey is JJCYRQSZQYQEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6N3O2.C13H9Cl6N3O2/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;14-12(15,16)10-20-9(21-11(22-10)13(17,18)19)7-1-3-8(4-2-7)24-6-5-23/h1-6,25H,7-8H2;1-4,23H,5-6H2.
What are the key properties of 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol?
2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol has a molecular weight of 929.94 g/mol, XLogP of 9.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]ethanol;2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenoxy]ethanol is sourced from PubChem (CID 158931567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158931567 — identifiers, structure, computed properties (public domain)
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