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

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 Name2-[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 CID158931567
Molecular FormulaC28H20Cl12N6O4
Molecular Weight929.94 g/mol
Exact Mass923.78
IUPAC Name2-[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
XLogP9.63
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.94
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]phenoxy]propan-1-ol
CID 154131642
2-[2-(4-pentoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 54162086
2-[2-(4-ethoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 162222354
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 92855713
chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 158786796
CID 87977007
CID 87977007
2-(4-prop-1-enylphenoxy)ethanol
CID 54412247
2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine;2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 159143581
(4-methoxyphenyl)-diphenylsulfanium;2-[2-(4-methoxyphenyl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine;trifluoromethanesulfonate
CID 157179763
CID 162335780
CID 162335780
4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
CID 59816434
sodium 2-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]ethenyl]phenoxy]ethyl sulfate
CID 140856615

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).