5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C13H13F3N2O2 — CID 141425445

IUPAC5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCCc1nc(C(F)(F)F)no1
InChIInChI=1S/C13H13F3N2O2/c1-8-4-3-5-9(2)11(8)19-7-6-10-17-12(18-20-10)13(14,15)16/h3-5H,6-7H2,1-2H3
InChIKeyUPVJSLCLFMFJSQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.33
Rot. Bonds4

About 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 141425445) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID141425445
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCCc1nc(C(F)(F)F)no1
InChIInChI=1S/C13H13F3N2O2/c1-8-4-3-5-9(2)11(8)19-7-6-10-17-12(18-20-10)13(14,15)16/h3-5H,6-7H2,1-2H3
InChIKeyUPVJSLCLFMFJSQ-UHFFFAOYSA-N
XLogP3.33
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 141425445) is 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cccc(C)c1OCCc1nc(C(F)(F)F)no1.
What is the InChIKey of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is UPVJSLCLFMFJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8-4-3-5-9(2)11(8)19-7-6-10-17-12(18-20-10)13(14,15)16/h3-5H,6-7H2,1-2H3.
What are the key properties of 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 286.25 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dimethylphenoxy)ethyl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 141425445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).