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

C10H13F3N2O4 — CID 103473247

IUPAC3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O4/c1-6(3-9(16)17)2-8-14-7(15-19-8)4-18-5-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)
InChIKeyGWNXTMUONWLVSE-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.80
Rot. Bonds7

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

3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 103473247) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID103473247
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O4/c1-6(3-9(16)17)2-8-14-7(15-19-8)4-18-5-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)
InChIKeyGWNXTMUONWLVSE-UHFFFAOYSA-N
XLogP1.80
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880602
2-ethyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 103473235
methyl 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 103473228
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103476838
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104952588
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 103472697
2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472963
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637
3-methyl-5-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103472639
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 103476745
N-ethyl-4-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103476864

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 103473247) is 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is GWNXTMUONWLVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-6(3-9(16)17)2-8-14-7(15-19-8)4-18-5-10(11,12)13/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 282.22 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 103473247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).