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

C10H13F3N2O3 — CID 79954882

IUPAC3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-6(5-9(16)17)4-8-14-7(15-18-8)2-3-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)
InChIKeyWMHZVHOYNLRCIU-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.22
Rot. Bonds6

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

3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 79954882) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID79954882
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O3/c1-6(5-9(16)17)4-8-14-7(15-18-8)2-3-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)
InChIKeyWMHZVHOYNLRCIU-UHFFFAOYSA-N
XLogP2.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.22
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-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 79954882) is 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(CCC(F)(F)F)no1.
What is the InChIKey of 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is WMHZVHOYNLRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-6(5-9(16)17)4-8-14-7(15-18-8)2-3-10(11,12)13/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 266.22 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 79954882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).