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

C10H15F3N2O3 — CID 118062756

IUPAC4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCOc1c[nH]c(CC)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-4-7-9-6-8(10(7)3)11-5-2;3-2(4,5)1(6)7/h6H,4-5H2,1-3H3;(H,6,7)
InChIKeySWZWCGNPNPDCEU-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.10
Rot. Bonds3

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

4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062756) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.24 g/mol. Its IUPAC name is 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062756
Molecular FormulaC10H15F3N2O3
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCOc1c[nH]c(CC)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-4-7-9-6-8(10(7)3)11-5-2;3-2(4,5)1(6)7/h6H,4-5H2,1-3H3;(H,6,7)
InChIKeySWZWCGNPNPDCEU-UHFFFAOYSA-N
XLogP0.10
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate
CID 91042700
4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118061797
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118061939
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062145
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062633
4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062660
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062750
1H-imidazol-5-yl 2,2,2-trifluoroacetate
CID 141609172
5-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 141643192
[2-(Azetidin-3-yl)-1-methylimidazol-4-yl] 2,2,2-trifluoroacetate
CID 142434700
4-Ethoxy-1,2-dimethylimidazole;2,2,2-trifluoroacetic acid
CID 171923148
5-ethoxy-2-ethyl-1H-imidazole
CID 22909640

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062756) is 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCOc1c[nH]c(CC)[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is SWZWCGNPNPDCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF3O2/c1-4-7-9-6-8(10(7)3)11-5-2;3-2(4,5)1(6)7/h6H,4-5H2,1-3H3;(H,6,7).
What are the key properties of 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 268.24 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).