2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C10H15F3N2O2 — CID 66717918

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.C2HF3O2/c1-3-4-5-8-9-6-7-10(8)2;3-2(4,5)1(6)7/h6-7H,3-5H2,1-2H3;(H,6,7)
InChIKeyJRAKQFYRILUOLP-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.48
Rot. Bonds3

About 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 66717918) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID66717918
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.C2HF3O2/c1-3-4-5-8-9-6-7-10(8)2;3-2(4,5)1(6)7/h6-7H,3-5H2,1-2H3;(H,6,7)
InChIKeyJRAKQFYRILUOLP-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
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 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 66717918) is 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCCCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is JRAKQFYRILUOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2HF3O2/c1-3-4-5-8-9-6-7-10(8)2;3-2(4,5)1(6)7/h6-7H,3-5H2,1-2H3;(H,6,7).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 252.24 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 66717918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).