1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate

C11H17F3N2O2 — CID 87942848

IUPAC1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[n+]1ccn(CC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H17N2.C2HF3O2/c1-3-5-6-11-8-7-10(4-2)9-11;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyHNMZOFWBLXVOCR-UHFFFAOYSA-M
MW266.26 g/mol
LogP0.89
Rot. Bonds4

About 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate

1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 87942848) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID87942848
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[n+]1ccn(CC)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H17N2.C2HF3O2/c1-3-5-6-11-8-7-10(4-2)9-11;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyHNMZOFWBLXVOCR-UHFFFAOYSA-M
XLogP0.89
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-ethylimidazol-1-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

Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Ethyl-3-methylimidazolium acetate
CID 11658353
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398
1-Ethyl-3-methylimidazolium aminoacetate
CID 55212081
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486
1,3-Dimethylimidazolium acetate
CID 87103605
1,3-Diisopropylimidazolium Hydrogencarbonate (contains varying amounts of 1,3-Diisopropylimidazolium-2-carboxylate)
CID 132274958

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate (CID 87942848) is 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate is CCCC[n+]1ccn(CC)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is HNMZOFWBLXVOCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C2HF3O2/c1-3-5-6-11-8-7-10(4-2)9-11;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate?
1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 266.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87942848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).