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

C10H13F3N2O4 — CID 141096086

IUPAC4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate
SMILESCc1[nH]cc[n+]1CCCC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-7-9-4-6-10(7)5-2-3-8(11)12;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H,11,12);(H,6,7)
InChIKeyWFCRNHAWOHZJSY-UHFFFAOYSA-N
MW282.22 g/mol
LogP-0.23
Rot. Bonds4

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

4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate (PubChem CID 141096086) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate
PubChem CID141096086
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate
SMILESCc1[nH]cc[n+]1CCCC(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H12N2O2.C2HF3O2/c1-7-9-4-6-10(7)5-2-3-8(11)12;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H,11,12);(H,6,7)
InChIKeyWFCRNHAWOHZJSY-UHFFFAOYSA-N
XLogP-0.23
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 ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate (CID 141096086) is 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate is Cc1[nH]cc[n+]1CCCC(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate?
The InChIKey is WFCRNHAWOHZJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C2HF3O2/c1-7-9-4-6-10(7)5-2-3-8(11)12;3-2(4,5)1(6)7/h4,6H,2-3,5H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate?
4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate has a molecular weight of 282.22 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-imidazol-3-ium-3-yl)butanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 141096086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).