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

C15H7BrFN3O — CID 107283100

IUPAC4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)cc1
InChIInChI=1S/C15H7BrFN3O/c16-13-7-11(17)5-6-12(13)14-19-15(21-20-14)10-3-1-9(8-18)2-4-10/h1-7H
InChIKeyXDJMCJMUDBASDZ-UHFFFAOYSA-N
MW344.14 g/mol
LogP4.18
Rot. Bonds2

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

4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 107283100) has the molecular formula C15H7BrFN3O and a molecular weight of 344.14 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID107283100
Molecular FormulaC15H7BrFN3O
Molecular Weight344.14 g/mol
Exact Mass342.98
IUPAC Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)cc1
InChIInChI=1S/C15H7BrFN3O/c16-13-7-11(17)5-6-12(13)14-19-15(21-20-14)10-3-1-9(8-18)2-4-10/h1-7H
InChIKeyXDJMCJMUDBASDZ-UHFFFAOYSA-N
XLogP4.18
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104704173
5-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 107282960
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 107280106
2-amino-4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136843029
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524721
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-chlorophenol
CID 136850138
4-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676829
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526811
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 107280132
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 107283092

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 107283100) is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)cc1.
What is the InChIKey of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is XDJMCJMUDBASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrFN3O/c16-13-7-11(17)5-6-12(13)14-19-15(21-20-14)10-3-1-9(8-18)2-4-10/h1-7H.
What are the key properties of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 344.14 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 107283100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).