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

C8H11F3N2O2 — CID 122444907

IUPAC3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.C2HF3O2/c1-3-8-5-4-7-6(8)2;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7)
InChIKeyQHWLHACNKRYVHH-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.07
Rot. Bonds1

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

3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 122444907) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID122444907
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H10N2.C2HF3O2/c1-3-8-5-4-7-6(8)2;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7)
InChIKeyQHWLHACNKRYVHH-UHFFFAOYSA-N
XLogP-0.07
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 ≤ 5-0.07
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 122444907) is 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is QHWLHACNKRYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C2HF3O2/c1-3-8-5-4-7-6(8)2;3-2(4,5)1(6)7/h4-5H,3H2,1-2H3;(H,6,7).
What are the key properties of 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 224.18 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 122444907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).