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

C7H9F3N2O2 — CID 46835367

IUPAC3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c1-2-7-4-3-6-5-7;3-2(4,5)1(6)7/h3-5H,2H2,1H3;(H,6,7)
InChIKeyBWVHVHWMCIBWJE-UHFFFAOYSA-N
MW210.16 g/mol
LogP-0.38
Rot. Bonds1

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

3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 46835367) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.16 g/mol. Its IUPAC name is 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID46835367
Molecular FormulaC7H9F3N2O2
Molecular Weight210.16 g/mol
Exact Mass210.06
IUPAC Name3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C5H8N2.C2HF3O2/c1-2-7-4-3-6-5-7;3-2(4,5)1(6)7/h3-5H,2H2,1H3;(H,6,7)
InChIKeyBWVHVHWMCIBWJE-UHFFFAOYSA-N
XLogP-0.38
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-0.38
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-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 46835367) is 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is BWVHVHWMCIBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.C2HF3O2/c1-2-7-4-3-6-5-7;3-2(4,5)1(6)7/h3-5H,2H2,1H3;(H,6,7).
What are the key properties of 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 210.16 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 46835367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).