1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium

C7H10F3N2+ — CID 87918517

IUPAC1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium
SMILESCC[n+]1cc(C(F)(F)F)n(C)c1
InChIInChI=1S/C7H10F3N2/c1-3-12-4-6(7(8,9)10)11(2)5-12/h4-5H,3H2,1-2H3/q+1
InChIKeyDJFRPKYZOOEXQL-UHFFFAOYSA-N
MW179.16 g/mol
LogP1.35
Rot. Bonds1

About 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium

1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium (PubChem CID 87918517) has the molecular formula C7H10F3N2+ and a molecular weight of 179.16 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium
PubChem CID87918517
Molecular FormulaC7H10F3N2+
Molecular Weight179.16 g/mol
Exact Mass179.08
IUPAC Name1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium
SMILESCC[n+]1cc(C(F)(F)F)n(C)c1
InChIInChI=1S/C7H10F3N2/c1-3-12-4-6(7(8,9)10)11(2)5-12/h4-5H,3H2,1-2H3/q+1
InChIKeyDJFRPKYZOOEXQL-UHFFFAOYSA-N
XLogP1.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-3-methyl-4-(trifluoromethyl)imidazol-1-ium?
The IUPAC name of 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium (CID 87918517) is 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium?
The canonical SMILES for 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium is CC[n+]1cc(C(F)(F)F)n(C)c1.
What is the InChIKey of 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium?
The InChIKey is DJFRPKYZOOEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N2/c1-3-12-4-6(7(8,9)10)11(2)5-12/h4-5H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium?
1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium has a molecular weight of 179.16 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-(trifluoromethyl)imidazol-1-ium is sourced from PubChem (CID 87918517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).