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

C11H9F3N4O3 — CID 106527966

IUPAC5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(COCC(F)(F)F)no2)c1C#N
InChIInChI=1S/C11H9F3N4O3/c1-6-7(3-15)8(17-20-6)2-10-16-9(18-21-10)4-19-5-11(12,13)14/h2,4-5H2,1H3
InChIKeyWYEAZTVLBGFBDB-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.91
Rot. Bonds5

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

5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile (PubChem CID 106527966) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
PubChem CID106527966
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile
SMILESCc1onc(Cc2nc(COCC(F)(F)F)no2)c1C#N
InChIInChI=1S/C11H9F3N4O3/c1-6-7(3-15)8(17-20-6)2-10-16-9(18-21-10)4-19-5-11(12,13)14/h2,4-5H2,1H3
InChIKeyWYEAZTVLBGFBDB-UHFFFAOYSA-N
XLogP1.91
TPSA97.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile (CID 106527966) is 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile is Cc1onc(Cc2nc(COCC(F)(F)F)no2)c1C#N.
What is the InChIKey of 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
The InChIKey is WYEAZTVLBGFBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-6-7(3-15)8(17-20-6)2-10-16-9(18-21-10)4-19-5-11(12,13)14/h2,4-5H2,1H3.
What are the key properties of 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile?
5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile has a molecular weight of 302.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 106527966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).