1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate

C9H13F3N2O2 — CID 139944669

IUPAC1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCn1cc[n+](C)c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF3O2/c1-4-9-6-5-8(3)7(9)2;3-2(4,5)1(6)7/h5-6H,4H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyGSCLHSMVXLCPER-UHFFFAOYSA-M
MW238.21 g/mol
LogP-0.06
Rot. Bonds1

About 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate

1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 139944669) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID139944669
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCn1cc[n+](C)c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.C2HF3O2/c1-4-9-6-5-8(3)7(9)2;3-2(4,5)1(6)7/h5-6H,4H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyGSCLHSMVXLCPER-UHFFFAOYSA-M
XLogP-0.06
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate (CID 139944669) is 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate is CCn1cc[n+](C)c1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is GSCLHSMVXLCPER-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2HF3O2/c1-4-9-6-5-8(3)7(9)2;3-2(4,5)1(6)7/h5-6H,4H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate?
1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of -0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 139944669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).