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

C10H15F3N2O2 — CID 118062686

IUPAC2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCC[n+]1cc[nH]c1CC.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.C2HF3O2/c1-3-6-10-7-5-9-8(10)4-2;3-2(4,5)1(6)7/h5,7H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyGLMWKFIIIVEXSV-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.57
Rot. Bonds3

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

2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062686) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062686
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCC[n+]1cc[nH]c1CC.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.C2HF3O2/c1-3-6-10-7-5-9-8(10)4-2;3-2(4,5)1(6)7/h5,7H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyGLMWKFIIIVEXSV-UHFFFAOYSA-N
XLogP0.57
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062686) is 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCC[n+]1cc[nH]c1CC.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is GLMWKFIIIVEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2HF3O2/c1-3-6-10-7-5-9-8(10)4-2;3-2(4,5)1(6)7/h5,7H,3-4,6H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 252.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).