3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid

C7H8F3N3O3 — CID 79789678

IUPAC3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid
SMILESCC(NCc1ncno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-6(5(14)15,7(8,9)10)12-2-4-11-3-13-16-4/h3,12H,2H2,1H3,(H,14,15)
InChIKeyQOXGUNDCQMNQJM-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.56
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid (PubChem CID 79789678) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid
PubChem CID79789678
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Name3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid
SMILESCC(NCc1ncno1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-6(5(14)15,7(8,9)10)12-2-4-11-3-13-16-4/h3,12H,2H2,1H3,(H,14,15)
InChIKeyQOXGUNDCQMNQJM-UHFFFAOYSA-N
XLogP0.56
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid (CID 79789678) is 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid is CC(NCc1ncno1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid?
The InChIKey is QOXGUNDCQMNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c1-6(5(14)15,7(8,9)10)12-2-4-11-3-13-16-4/h3,12H,2H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid has a molecular weight of 239.15 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(1,2,4-oxadiazol-5-ylmethylamino)propanoic acid is sourced from PubChem (CID 79789678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).