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

C8H9F3N2O3 — CID 82007886

IUPAC3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(C(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c1-4(3-6(14)15)2-5-12-7(13-16-5)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyZOUOKSCDEFVAQI-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.74
Rot. Bonds4

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

3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 82007886) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID82007886
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(C(F)(F)F)no1
InChIInChI=1S/C8H9F3N2O3/c1-4(3-6(14)15)2-5-12-7(13-16-5)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyZOUOKSCDEFVAQI-UHFFFAOYSA-N
XLogP1.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 82007886) is 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(C(F)(F)F)no1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is ZOUOKSCDEFVAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-4(3-6(14)15)2-5-12-7(13-16-5)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 238.16 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 82007886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).