3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate

C9H11F3N2O4 — CID 141130201

IUPAC3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCC(=O)O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF3O2/c1-8-4-5-9(6-8)3-2-7(10)11;3-2(4,5)1(6)7/h4-6H,2-3H2,1H3;(H,6,7)
InChIKeyZWEXACLQHRUCDW-UHFFFAOYSA-N
MW268.19 g/mol
LogP-0.91
Rot. Bonds3

About 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate

3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate (PubChem CID 141130201) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
PubChem CID141130201
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
SMILESC[n+]1ccn(CCC(=O)O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF3O2/c1-8-4-5-9(6-8)3-2-7(10)11;3-2(4,5)1(6)7/h4-6H,2-3H2,1H3;(H,6,7)
InChIKeyZWEXACLQHRUCDW-UHFFFAOYSA-N
XLogP-0.91
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate (CID 141130201) is 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate is C[n+]1ccn(CCC(=O)O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ZWEXACLQHRUCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2HF3O2/c1-8-4-5-9(6-8)3-2-7(10)11;3-2(4,5)1(6)7/h4-6H,2-3H2,1H3;(H,6,7).
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate?
3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 268.19 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 141130201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).