3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid

C11H15F3N2O4 — CID 103473227

IUPAC3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O4/c1-10(2,4-9(17)18)3-8-15-7(16-20-8)5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,17,18)
InChIKeyWOQMBMQLBGRJQR-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.19
Rot. Bonds7

About 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid

3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 103473227) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID103473227
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O4/c1-10(2,4-9(17)18)3-8-15-7(16-20-8)5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,17,18)
InChIKeyWOQMBMQLBGRJQR-UHFFFAOYSA-N
XLogP2.19
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic 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-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 103473227) is 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is WOQMBMQLBGRJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-10(2,4-9(17)18)3-8-15-7(16-20-8)5-19-6-11(12,13)14/h3-6H2,1-2H3,(H,17,18).
What are the key properties of 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 296.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 103473227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).