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

C9H13F3N2O3 — CID 118062633

IUPAC2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-4-6-8-5-7(10-3)9(6)2;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyWRFIFRKZVRSFEG-UHFFFAOYSA-N
MW254.21 g/mol
LogP-0.29
Rot. Bonds2

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

2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062633) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062633
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-4-6-8-5-7(10-3)9(6)2;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7)
InChIKeyWRFIFRKZVRSFEG-UHFFFAOYSA-N
XLogP-0.29
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 ≤ 5-0.29
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 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062633) is 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is WRFIFRKZVRSFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C2HF3O2/c1-4-6-8-5-7(10-3)9(6)2;3-2(4,5)1(6)7/h5H,4H2,1-3H3;(H,6,7).
What are the key properties of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 254.21 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).