2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium

C7H8ClF3N3O+ — CID 123624110

IUPAC2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium
SMILESCc1nc(Cl)[n+](C)c(OCC(F)(F)F)n1
InChIInChI=1S/C7H8ClF3N3O/c1-4-12-5(8)14(2)6(13-4)15-3-7(9,10)11/h3H2,1-2H3/q+1
InChIKeyOENWCLHMZCHEPZ-UHFFFAOYSA-N
MW242.61 g/mol
LogP1.20
Rot. Bonds2

About 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium

2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium (PubChem CID 123624110) has the molecular formula C7H8ClF3N3O+ and a molecular weight of 242.61 g/mol. Its IUPAC name is 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium
PubChem CID123624110
Molecular FormulaC7H8ClF3N3O+
Molecular Weight242.61 g/mol
Exact Mass242.03
IUPAC Name2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium
SMILESCc1nc(Cl)[n+](C)c(OCC(F)(F)F)n1
InChIInChI=1S/C7H8ClF3N3O/c1-4-12-5(8)14(2)6(13-4)15-3-7(9,10)11/h3H2,1-2H3/q+1
InChIKeyOENWCLHMZCHEPZ-UHFFFAOYSA-N
XLogP1.20
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N,4-trimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 20652999
2-Chloro-4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 20702269
4-(2,2-difluoroethoxy)-N,N,6-trimethyl-1,3,5-triazin-2-amine
CID 20713449
2-Ethoxy-4-(trifluoromethyl)-1,3,5-triazine
CID 70367298
2-Methyl-4-(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 151285751
2,4-Dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine
CID 162560897
2-Chloro-4-ethoxy-6-methyl-1,3,5-triazine
CID 19100557

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium?
The IUPAC name of 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium (CID 123624110) is 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium.
What is the SMILES notation for 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium?
The canonical SMILES for 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium is Cc1nc(Cl)[n+](C)c(OCC(F)(F)F)n1.
What is the InChIKey of 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium?
The InChIKey is OENWCLHMZCHEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N3O/c1-4-12-5(8)14(2)6(13-4)15-3-7(9,10)11/h3H2,1-2H3/q+1.
What are the key properties of 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium?
2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium has a molecular weight of 242.61 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dimethyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-1-ium is sourced from PubChem (CID 123624110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).