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

C14H15F3N2O2 — CID 141425441

IUPAC5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCC(C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C14H15F3N2O2/c1-8-5-4-6-9(2)11(8)20-7-10(3)12-18-13(19-21-12)14(15,16)17/h4-6,10H,7H2,1-3H3
InChIKeyABSLGKQNWHMMKP-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.89
Rot. Bonds4

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

5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 141425441) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID141425441
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCC(C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C14H15F3N2O2/c1-8-5-4-6-9(2)11(8)20-7-10(3)12-18-13(19-21-12)14(15,16)17/h4-6,10H,7H2,1-3H3
InChIKeyABSLGKQNWHMMKP-UHFFFAOYSA-N
XLogP3.89
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.89
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)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 141425441) is 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cccc(C)c1OCC(C)c1nc(C(F)(F)F)no1.
What is the InChIKey of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is ABSLGKQNWHMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-8-5-4-6-9(2)11(8)20-7-10(3)12-18-13(19-21-12)14(15,16)17/h4-6,10H,7H2,1-3H3.
What are the key properties of 5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 300.28 g/mol, XLogP of 3.89, 4 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)propan-2-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 141425441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).