3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile

C12H12F2N4O3 — CID 106527734

IUPAC3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(CCOCC(F)F)no2)c1C#N
InChIInChI=1S/C12H12F2N4O3/c1-7-8(5-15)9(17-20-7)4-12-16-11(18-21-12)2-3-19-6-10(13)14/h10H,2-4,6H2,1H3
InChIKeyJTNYAQMYFNTDII-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.65
Rot. Bonds7

About 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile

3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile (PubChem CID 106527734) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
PubChem CID106527734
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(CCOCC(F)F)no2)c1C#N
InChIInChI=1S/C12H12F2N4O3/c1-7-8(5-15)9(17-20-7)4-12-16-11(18-21-12)2-3-19-6-10(13)14/h10H,2-4,6H2,1H3
InChIKeyJTNYAQMYFNTDII-UHFFFAOYSA-N
XLogP1.65
TPSA97.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile (CID 106527734) is 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile is Cc1onc(Cc2nc(CCOCC(F)F)no2)c1C#N.
What is the InChIKey of 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
The InChIKey is JTNYAQMYFNTDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-7-8(5-15)9(17-20-7)4-12-16-11(18-21-12)2-3-19-6-10(13)14/h10H,2-4,6H2,1H3.
What are the key properties of 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile?
3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile has a molecular weight of 298.25 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106527734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).