2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid

C8H11F3N2O5S — CID 175153470

IUPAC2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid
SMILESCC(C(=O)O)c1nccn1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H10N2O2.CHF3O3S/c1-5(7(10)11)6-8-3-4-9(6)2;2-1(3,4)8(5,6)7/h3-5H,1-2H3,(H,10,11);(H,5,6,7)
InChIKeyAHZSRVJZSQGGQB-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.00
Rot. Bonds2

About 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid

2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid (PubChem CID 175153470) has the molecular formula C8H11F3N2O5S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid
PubChem CID175153470
Molecular FormulaC8H11F3N2O5S
Molecular Weight304.25 g/mol
Exact Mass304.03
IUPAC Name2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid
SMILESCC(C(=O)O)c1nccn1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H10N2O2.CHF3O3S/c1-5(7(10)11)6-8-3-4-9(6)2;2-1(3,4)8(5,6)7/h3-5H,1-2H3,(H,10,11);(H,5,6,7)
InChIKeyAHZSRVJZSQGGQB-UHFFFAOYSA-N
XLogP1.00
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid (CID 175153470) is 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid is CC(C(=O)O)c1nccn1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid?
The InChIKey is AHZSRVJZSQGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.CHF3O3S/c1-5(7(10)11)6-8-3-4-9(6)2;2-1(3,4)8(5,6)7/h3-5H,1-2H3,(H,10,11);(H,5,6,7).
What are the key properties of 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid?
2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid has a molecular weight of 304.25 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)propanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175153470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).