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

C15H17F3N2O2 — CID 141425435

IUPAC3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC(COc1c(C)cccc1C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O2/c1-4-11(13-19-14(22-20-13)15(16,17)18)8-21-12-9(2)6-5-7-10(12)3/h5-7,11H,4,8H2,1-3H3
InChIKeyPYFAPDJVABNIBD-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.28
Rot. Bonds5

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

3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 141425435) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID141425435
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCC(COc1c(C)cccc1C)c1noc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O2/c1-4-11(13-19-14(22-20-13)15(16,17)18)8-21-12-9(2)6-5-7-10(12)3/h5-7,11H,4,8H2,1-3H3
InChIKeyPYFAPDJVABNIBD-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 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 141425435) is 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CCC(COc1c(C)cccc1C)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is PYFAPDJVABNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-4-11(13-19-14(22-20-13)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 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(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 3-[1-(2,6-dimethylphenoxy)butan-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 141425435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).