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

C10H15F3N2O2 — CID 10125280

IUPAC1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H15N2.C2HF3O2/c1-3-4-5-10-7-6-9(2)8-10;3-2(4,5)1(6)7/h6-8H,3-5H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyQPDGLRRWSBZCHP-UHFFFAOYSA-M
MW252.24 g/mol
LogP0.41
Rot. Bonds3

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

1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 10125280) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID10125280
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H15N2.C2HF3O2/c1-3-4-5-10-7-6-9(2)8-10;3-2(4,5)1(6)7/h6-8H,3-5H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyQPDGLRRWSBZCHP-UHFFFAOYSA-M
XLogP0.41
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Butyl-3-methylimidazolium
CID 2734162
Ethyl 1H-imidazole-1-butanoate
CID 3055389
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
8-Imidazol-1-yloct-2-ynoic acid;hydrochloride
CID 12870461
Imidazole-1-butyric acid, 2-methyl-
CID 3066546
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Acetate
CID 15953398

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate (CID 10125280) is 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate is CCCCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is QPDGLRRWSBZCHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2HF3O2/c1-3-4-5-10-7-6-9(2)8-10;3-2(4,5)1(6)7/h6-8H,3-5H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate?
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 252.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10125280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).