2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C9H11F3N2O4 — CID 68703370

IUPAC2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C)n1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF3O2/c1-5-3-8-6(2)9(5)4-7(10)11;3-2(4,5)1(6)7/h3H,4H2,1-2H3,(H,10,11);(H,6,7)
InChIKeyHYOKKBFTQAFCBZ-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.22
Rot. Bonds2

About 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 68703370) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID68703370
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C)n1CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N2O2.C2HF3O2/c1-5-3-8-6(2)9(5)4-7(10)11;3-2(4,5)1(6)7/h3H,4H2,1-2H3,(H,10,11);(H,6,7)
InChIKeyHYOKKBFTQAFCBZ-UHFFFAOYSA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 68703370) is 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is Cc1cnc(C)n1CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HYOKKBFTQAFCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C2HF3O2/c1-5-3-8-6(2)9(5)4-7(10)11;3-2(4,5)1(6)7/h3H,4H2,1-2H3,(H,10,11);(H,6,7).
What are the key properties of 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 268.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68703370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).