3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C9H13F3N2O2 — CID 118062461

IUPAC3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1c(C)c[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-4-9-6(2)5-8-7(9)3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyYYAVURWIWDEYNW-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.24
Rot. Bonds1

About 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062461) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062461
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1c(C)c[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-4-9-6(2)5-8-7(9)3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyYYAVURWIWDEYNW-UHFFFAOYSA-N
XLogP0.24
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-(trifluoromethyl)-1H-imidazole
CID 591635
ethyl 4-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 67232218
5-Methyl-2-(trifluoromethyl)-1H-imidazole
CID 591585
4-Methyl-1H-imidazole-2-carboxylic acid hydrate
CID 75531254
[4-(trifluoromethyl)-1H-imidazol-2-yl]methanamine dihydrochloride
CID 119030846
Butyl-methyl imidazolium trifluoroacetate
CID 66717918
Ethylmethylimidazolium trifluoroacetate
CID 66717949
1-Ethyl-2-methylimidazolium trifluoroacetate
CID 122444907
N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]acetamide
CID 595678
4-Methyl-1H-imidazole-2-carboxylic acid
CID 557497
1-(5-(trifluoromethyl)-1H-imidazol-2-yl)ethan-1-amine dihydrochloride
CID 137964566
1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propan-1-amine hydrochloride
CID 145913535

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062461) is 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CC[n+]1c(C)c[nH]c1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is YYAVURWIWDEYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF3O2/c1-4-9-6(2)5-8-7(9)3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7).
What are the key properties of 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).