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

C7H6F3N3O2 — CID 106527971

IUPAC2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESN#CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)4-14-3-5-12-6(1-2-11)15-13-5/h1,3-4H2
InChIKeyZDATWJZHBOGVDF-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.21
Rot. Bonds4

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

2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile (PubChem CID 106527971) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem CID106527971
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
SMILESN#CCc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)4-14-3-5-12-6(1-2-11)15-13-5/h1,3-4H2
InChIKeyZDATWJZHBOGVDF-UHFFFAOYSA-N
XLogP1.21
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 56698901
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 58044391
3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-methyl-1,2,4-oxadiazole
CID 58044652
3-(1,1-Difluoropropoxymethyl)-5-methyl-1,2,4-oxadiazole
CID 68081263
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-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89981814
5-Methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89983913
3-(1,1-Difluoroethoxymethyl)-5-methyl-1,2,4-oxadiazole
CID 90124930
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 90124944
3-[[Difluoro(iodo)methoxy]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 117681604
5-(Fluoromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 139835743

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile (CID 106527971) is 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile is N#CCc1nc(COCC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
The InChIKey is ZDATWJZHBOGVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)4-14-3-5-12-6(1-2-11)15-13-5/h1,3-4H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile?
2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile has a molecular weight of 221.14 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]acetonitrile is sourced from PubChem (CID 106527971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).