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

C15H17F3N2O2 — CID 141425440

IUPAC5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC(COc1c(C)cccc1C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C15H17F3N2O2/c1-4-11(13-19-14(20-22-13)15(16,17)18)8-21-12-9(2)6-5-7-10(12)3/h5-7,11H,4,8H2,1-3H3
InChIKeyNQAAUJRGQKCXHM-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.28
Rot. Bonds5

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

5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 141425440) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID141425440
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC(COc1c(C)cccc1C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C15H17F3N2O2/c1-4-11(13-19-14(20-22-13)15(16,17)18)8-21-12-9(2)6-5-7-10(12)3/h5-7,11H,4,8H2,1-3H3
InChIKeyNQAAUJRGQKCXHM-UHFFFAOYSA-N
XLogP4.28
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 141425440) is 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is CCC(COc1c(C)cccc1C)c1nc(C(F)(F)F)no1.
What is the InChIKey of 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is NQAAUJRGQKCXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-4-11(13-19-14(20-22-13)15(16,17)18)8-21-12-9(2)6-5-7-10(12)3/h5-7,11H,4,8H2,1-3H3.
What are the key properties of 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 314.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylphenoxy)butan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 141425440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).