1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid

C7H8F3N3O4S — CID 107497731

IUPAC1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H8F3N3O4S/c8-7(9,10)18(16,17)12-1-2-13-3-5(6(14)15)11-4-13/h3-4,12H,1-2H2,(H,14,15)
InChIKeyRCLASGDYBWUGLO-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.02
Rot. Bonds5

About 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497731) has the molecular formula C7H8F3N3O4S and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497731
Molecular FormulaC7H8F3N3O4S
Molecular Weight287.22 g/mol
Exact Mass287.02
IUPAC Name1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNS(=O)(=O)C(F)(F)F)cn1
InChIInChI=1S/C7H8F3N3O4S/c8-7(9,10)18(16,17)12-1-2-13-3-5(6(14)15)11-4-13/h3-4,12H,1-2H2,(H,14,15)
InChIKeyRCLASGDYBWUGLO-UHFFFAOYSA-N
XLogP0.02
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid (CID 107497731) is 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNS(=O)(=O)C(F)(F)F)cn1.
What is the InChIKey of 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is RCLASGDYBWUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O4S/c8-7(9,10)18(16,17)12-1-2-13-3-5(6(14)15)11-4-13/h3-4,12H,1-2H2,(H,14,15).
What are the key properties of 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 287.22 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfonylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).