ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate

C9H11F3N2O3 — CID 79954050

IUPACethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c1-2-16-8(15)5-7-13-6(14-17-7)3-4-9(10,11)12/h2-5H2,1H3
InChIKeyPXWOHTFEADTNOM-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.67
Rot. Bonds5

About ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79954050) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79954050
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CCC(F)(F)F)no1
InChIInChI=1S/C9H11F3N2O3/c1-2-16-8(15)5-7-13-6(14-17-7)3-4-9(10,11)12/h2-5H2,1H3
InChIKeyPXWOHTFEADTNOM-UHFFFAOYSA-N
XLogP1.67
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate (CID 79954050) is ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(CCC(F)(F)F)no1.
What is the InChIKey of ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is PXWOHTFEADTNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-2-16-8(15)5-7-13-6(14-17-7)3-4-9(10,11)12/h2-5H2,1H3.
What are the key properties of ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 252.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79954050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).