2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid

C8H9F3N2O2 — CID 83849784

IUPAC2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(C(F)(F)F)cn1C
InChIInChI=1S/C8H9F3N2O2/c1-4(7(14)15)6-12-5(3-13(6)2)8(9,10)11/h3-4H,1-2H3,(H,14,15)
InChIKeyGTKPSWAOQNWWBS-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.63
Rot. Bonds2

About 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid

2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid (PubChem CID 83849784) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid
PubChem CID83849784
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(C(F)(F)F)cn1C
InChIInChI=1S/C8H9F3N2O2/c1-4(7(14)15)6-12-5(3-13(6)2)8(9,10)11/h3-4H,1-2H3,(H,14,15)
InChIKeyGTKPSWAOQNWWBS-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid?
The IUPAC name of 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid (CID 83849784) is 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid?
The canonical SMILES for 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid is CC(C(=O)O)c1nc(C(F)(F)F)cn1C.
What is the InChIKey of 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid?
The InChIKey is GTKPSWAOQNWWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4(7(14)15)6-12-5(3-13(6)2)8(9,10)11/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid?
2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]propanoic acid is sourced from PubChem (CID 83849784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).