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

C9H11F3N2O3 — CID 82008306

IUPAC3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c1-8(2,4-6(15)16)3-5-13-7(14-17-5)9(10,11)12/h3-4H2,1-2H3,(H,15,16)
InChIKeyMRVIKRVOORHQTK-UHFFFAOYSA-N
MW252.19 g/mol
LogP2.13
Rot. Bonds4

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

3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 82008306) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID82008306
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(C(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c1-8(2,4-6(15)16)3-5-13-7(14-17-5)9(10,11)12/h3-4H2,1-2H3,(H,15,16)
InChIKeyMRVIKRVOORHQTK-UHFFFAOYSA-N
XLogP2.13
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 52.13
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-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 82008306) is 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc(C(F)(F)F)no1.
What is the InChIKey of 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is MRVIKRVOORHQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-8(2,4-6(15)16)3-5-13-7(14-17-5)9(10,11)12/h3-4H2,1-2H3,(H,15,16).
What are the key properties of 3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3,3-dimethyl-4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 252.19 g/mol, XLogP of 2.13, 4 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-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 82008306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).