3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole

C13H17F2N3O2 — CID 146149910

IUPAC3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
SMILESCCc1cc(-c2nc(CC(C)(C)C(C)(F)F)no2)no1
InChIInChI=1S/C13H17F2N3O2/c1-5-8-6-9(17-19-8)11-16-10(18-20-11)7-12(2,3)13(4,14)15/h6H,5,7H2,1-4H3
InChIKeyUFNMKURSMLZORU-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.51
Rot. Bonds5

About 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole

3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole (PubChem CID 146149910) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
PubChem CID146149910
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
SMILESCCc1cc(-c2nc(CC(C)(C)C(C)(F)F)no2)no1
InChIInChI=1S/C13H17F2N3O2/c1-5-8-6-9(17-19-8)11-16-10(18-20-11)7-12(2,3)13(4,14)15/h6H,5,7H2,1-4H3
InChIKeyUFNMKURSMLZORU-UHFFFAOYSA-N
XLogP3.51
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole (CID 146149910) is 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole is CCc1cc(-c2nc(CC(C)(C)C(C)(F)F)no2)no1.
What is the InChIKey of 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is UFNMKURSMLZORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-5-8-6-9(17-19-8)11-16-10(18-20-11)7-12(2,3)13(4,14)15/h6H,5,7H2,1-4H3.
What are the key properties of 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 285.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-2,2-dimethylbutyl)-5-(5-ethyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 146149910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).