5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid

C7H5F3N2O4 — CID 174534041

IUPAC5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(C(=O)NC(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F3N2O4/c1-2-3(6(14)15)4(12-16-2)5(13)11-7(8,9)10/h1H3,(H,11,13)(H,14,15)
InChIKeyMGBWGPGGMBFJEH-UHFFFAOYSA-N
MW238.12 g/mol
LogP0.93
Rot. Bonds2

About 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid

5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 174534041) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID174534041
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(C(=O)NC(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F3N2O4/c1-2-3(6(14)15)4(12-16-2)5(13)11-7(8,9)10/h1H3,(H,11,13)(H,14,15)
InChIKeyMGBWGPGGMBFJEH-UHFFFAOYSA-N
XLogP0.93
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 174534041) is 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is Cc1onc(C(=O)NC(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is MGBWGPGGMBFJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c1-2-3(6(14)15)4(12-16-2)5(13)11-7(8,9)10/h1H3,(H,11,13)(H,14,15).
What are the key properties of 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 238.12 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 174534041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).