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

C9H10F3N3O2 — CID 106527967

IUPAC2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCC(C#N)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H10F3N3O2/c1-6(3-13)2-8-14-7(15-17-8)4-16-5-9(10,11)12/h6H,2,4-5H2,1H3
InChIKeyDBPWHHZUFDCDJE-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.85
Rot. Bonds5

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

2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106527967) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106527967
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCC(C#N)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H10F3N3O2/c1-6(3-13)2-8-14-7(15-17-8)4-16-5-9(10,11)12/h6H,2,4-5H2,1H3
InChIKeyDBPWHHZUFDCDJE-UHFFFAOYSA-N
XLogP1.85
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.85
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-Cyclobutyl-3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1,2,4-oxadiazole
CID 58044413
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-(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
5-Cyclobutyl-3-(1,1-difluoropropoxymethyl)-1,2,4-oxadiazole
CID 68083977
5-Cyclobutyl-3-(1,1-difluoroethoxymethyl)-1,2,4-oxadiazole
CID 68641256
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106527967) is 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile is CC(C#N)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is DBPWHHZUFDCDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-6(3-13)2-8-14-7(15-17-8)4-16-5-9(10,11)12/h6H,2,4-5H2,1H3.
What are the key properties of 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 249.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106527967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).