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

C9H13F3N2O3 — CID 118061797

IUPAC4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCOc1c[nH]c(C)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-4-10-7-5-8-6(2)9(7)3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyKLVXHZOALVUCGU-UHFFFAOYSA-N
MW254.21 g/mol
LogP-0.16
Rot. Bonds2

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

4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118061797) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118061797
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCOc1c[nH]c(C)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-4-10-7-5-8-6(2)9(7)3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyKLVXHZOALVUCGU-UHFFFAOYSA-N
XLogP-0.16
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.16
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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118061797) is 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCOc1c[nH]c(C)[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is KLVXHZOALVUCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2HF3O2/c1-4-10-7-5-8-6(2)9(7)3;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7).
What are the key properties of 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 254.21 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118061797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).