3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole

C15H26F2N4O3 — CID 169128034

IUPAC3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole
SMILESCC.CC.Cc1nc(C(C)(F)F)no1.Cc1nc(C2COC2)no1
InChIInChI=1S/C6H8N2O2.C5H6F2N2O.2C2H6/c1-4-7-6(8-10-4)5-2-9-3-5;1-3-8-4(9-10-3)5(2,6)7;2*1-2/h5H,2-3H2,1H3;1-2H3;2*1-2H3
InChIKeyXXTAIWHVNHUURF-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.03
Rot. Bonds2

About 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole

3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole (PubChem CID 169128034) has the molecular formula C15H26F2N4O3 and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole
PubChem CID169128034
Molecular FormulaC15H26F2N4O3
Molecular Weight348.39 g/mol
Exact Mass348.20
IUPAC Name3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole
SMILESCC.CC.Cc1nc(C(C)(F)F)no1.Cc1nc(C2COC2)no1
InChIInChI=1S/C6H8N2O2.C5H6F2N2O.2C2H6/c1-4-7-6(8-10-4)5-2-9-3-5;1-3-8-4(9-10-3)5(2,6)7;2*1-2/h5H,2-3H2,1H3;1-2H3;2*1-2H3
InChIKeyXXTAIWHVNHUURF-UHFFFAOYSA-N
XLogP4.03
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole (CID 169128034) is 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole is CC.CC.Cc1nc(C(C)(F)F)no1.Cc1nc(C2COC2)no1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole?
The InChIKey is XXTAIWHVNHUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C5H6F2N2O.2C2H6/c1-4-7-6(8-10-4)5-2-9-3-5;1-3-8-4(9-10-3)5(2,6)7;2*1-2/h5H,2-3H2,1H3;1-2H3;2*1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole?
3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole has a molecular weight of 348.39 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-methyl-1,2,4-oxadiazole;ethane;5-methyl-3-(oxetan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 169128034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).