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

C8H11F3N2O2 — CID 66717949

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.C2HF3O2/c1-3-6-7-4-5-8(6)2;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7)
InChIKeyYDTSXOHUGRNRIA-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.30
Rot. Bonds1

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

2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 66717949) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID66717949
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.C2HF3O2/c1-3-6-7-4-5-8(6)2;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7)
InChIKeyYDTSXOHUGRNRIA-UHFFFAOYSA-N
XLogP-0.30
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.30
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

2,2,2-Trifluoro-1-(1H-imidazol-2-yl)ethanone
CID 565436
Imidazole-2-acetic acid
CID 17935379
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
Imidazole acetate
CID 18411416
Imidazolium Trifluoroacetate
CID 67183781
2,2-difluoro-1-(1H-imidazol-2-yl)ethan-1-one
CID 88203833
1-Methylimidazolium trifluoroacetate
CID 11636995
1,3-Diethylimidazolium trifluoroacetate
CID 15320282
Butyl methyl imidazolium triflate
CID 22027143
1-Ethylimidazolium trifluoroacetate
CID 46835367
(1-Butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
CID 57466197

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 66717949) is 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is YDTSXOHUGRNRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C2HF3O2/c1-3-6-7-4-5-8(6)2;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 224.18 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 66717949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).