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

C12H8F3N3O2 — CID 104656732

IUPAC4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(COCC(F)(F)F)no2)cc1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)7-19-6-10-17-11(20-18-10)9-3-1-8(5-16)2-4-9/h1-4H,6-7H2
InChIKeyPEWXDIFUULVLKK-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.69
Rot. Bonds4

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

4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104656732) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104656732
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(COCC(F)(F)F)no2)cc1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)7-19-6-10-17-11(20-18-10)9-3-1-8(5-16)2-4-9/h1-4H,6-7H2
InChIKeyPEWXDIFUULVLKK-UHFFFAOYSA-N
XLogP2.69
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104704099
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676807
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136908077
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472687
3-methoxy-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzonitrile
CID 31434194
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 103472541
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527236
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527456
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707056
5-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103472509

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104656732) is 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(COCC(F)(F)F)no2)cc1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is PEWXDIFUULVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)7-19-6-10-17-11(20-18-10)9-3-1-8(5-16)2-4-9/h1-4H,6-7H2.
What are the key properties of 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 283.21 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104656732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).