4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate

C10H13F3N2O4 — CID 141096069

IUPAC4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate
SMILESC[n+]1cc[nH]c1CCCC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-10-6-5-9-7(10)3-2-4-8(11)12;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3,(H,11,12);(H,6,7)
InChIKeyWPYGQJVHEKZYSR-UHFFFAOYSA-N
MW282.22 g/mol
LogP-0.45
Rot. Bonds4

About 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate

4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate (PubChem CID 141096069) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate
PubChem CID141096069
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate
SMILESC[n+]1cc[nH]c1CCCC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-10-6-5-9-7(10)3-2-4-8(11)12;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3,(H,11,12);(H,6,7)
InChIKeyWPYGQJVHEKZYSR-UHFFFAOYSA-N
XLogP-0.45
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-amino-5-(imidazol-2-ylamino)pentanoic acid
CID 46237587
4-(1H-imidazol-2-yl)butanoic acid hydrochloride
CID 53230925
(R)-2-Amino-5-[N''-(1H-imidazol-2-ylmethyl)-guanidino]-pentanoic acid
CID 44331525
(2R)-2-amino-5-[[amino-[2-(1H-imidazol-2-yl)ethylamino]methylidene]amino]pentanoic acid
CID 44331546
5-(1H-imidazol-2-yl)pentanoic acid;hydrochloride
CID 53230926
Butyl-methyl imidazolium trifluoroacetate
CID 66717918
Ethylmethylimidazolium trifluoroacetate
CID 66717949
4-(1H-Imidazol-2-YL)butanoic acid
CID 22413245
5-(1H-imidazol-2-yl)pentanoic acid
CID 53230706
Butyl methyl imidazolium acetate
CID 66628604
2-butyl-3-methyl-1H-imidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoate
CID 19688904
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 66847303

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate (CID 141096069) is 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate is C[n+]1cc[nH]c1CCCC(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is WPYGQJVHEKZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C2HF3O2/c1-10-6-5-9-7(10)3-2-4-8(11)12;3-2(4,5)1(6)7/h5-6H,2-4H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate?
4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 282.22 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1H-imidazol-3-ium-2-yl)butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 141096069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).