2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid

C9H10F3N3O3 — CID 65173006

IUPAC2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-5-13-2-6(8(17)18)15(5)3-7(16)14-4-9(10,11)12/h2H,3-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyLJFOWTJAEYLVFW-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.57
Rot. Bonds4

About 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid

2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 65173006) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID65173006
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-5-13-2-6(8(17)18)15(5)3-7(16)14-4-9(10,11)12/h2H,3-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyLJFOWTJAEYLVFW-UHFFFAOYSA-N
XLogP0.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid (CID 65173006) is 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is LJFOWTJAEYLVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-5-13-2-6(8(17)18)15(5)3-7(16)14-4-9(10,11)12/h2H,3-4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid?
2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 265.19 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 65173006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).