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

C11H15F3N2O3 — CID 79954404

IUPAC3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O3/c1-10(2,6-9(17)18)5-8-15-7(16-19-8)3-4-11(12,13)14/h3-6H2,1-2H3,(H,17,18)
InChIKeyIQXLWVTZGFEQAL-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.61
Rot. Bonds6

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

3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 79954404) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID79954404
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C11H15F3N2O3/c1-10(2,6-9(17)18)5-8-15-7(16-19-8)3-4-11(12,13)14/h3-6H2,1-2H3,(H,17,18)
InChIKeyIQXLWVTZGFEQAL-UHFFFAOYSA-N
XLogP2.61
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 79954404) is 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc(CCC(F)(F)F)no1.
What is the InChIKey of 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is IQXLWVTZGFEQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-10(2,6-9(17)18)5-8-15-7(16-19-8)3-4-11(12,13)14/h3-6H2,1-2H3,(H,17,18).
What are the key properties of 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 280.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 79954404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).