3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile

C8H8F3N3O2 — CID 106527969

IUPAC3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)5-15-4-6-13-7(16-14-6)2-1-3-12/h1-2,4-5H2
InChIKeyPUCATSHBKLGTHD-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.60
Rot. Bonds5

About 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile

3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106527969) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106527969
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)5-15-4-6-13-7(16-14-6)2-1-3-12/h1-2,4-5H2
InChIKeyPUCATSHBKLGTHD-UHFFFAOYSA-N
XLogP1.60
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 58044391
5-Cyclopropyl-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1,2,4-oxadiazole
CID 58044425
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 58044668
3-(1,1-Difluoropropoxymethyl)-5-methyl-1,2,4-oxadiazole
CID 68081263
3-(1,1-Difluoropropoxymethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 68081409
5-Cyclopropyl-3-(1,1-difluoropropoxymethyl)-1,2,4-oxadiazole
CID 68081410
3-(1,1-Difluoropropoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 68081667
3-(1,1-Difluoroethoxymethyl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 68641633
5-Cyclopropyl-3-(1,1-difluoroethoxymethyl)-1,2,4-oxadiazole
CID 68641819
5-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89981814
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 90124944
3-[[Difluoro(iodo)methoxy]methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 117681601

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106527969) is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile is N#CCCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is PUCATSHBKLGTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)5-15-4-6-13-7(16-14-6)2-1-3-12/h1-2,4-5H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 235.16 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106527969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).