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

C13H11BrFN3O — CID 136531219

IUPAC2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc(Cc2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H11BrFN3O/c1-13(2,7-16)12-17-11(18-19-12)6-8-3-4-10(15)9(14)5-8/h3-5H,6H2,1-2H3
InChIKeyPXAWHJWFLSOYES-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.36
Rot. Bonds3

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

2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (PubChem CID 136531219) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
PubChem CID136531219
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nc(Cc2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H11BrFN3O/c1-13(2,7-16)12-17-11(18-19-12)6-8-3-4-10(15)9(14)5-8/h3-5H,6H2,1-2H3
InChIKeyPXAWHJWFLSOYES-UHFFFAOYSA-N
XLogP3.36
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile (CID 136531219) is 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is CC(C)(C#N)c1nc(Cc2ccc(F)c(Br)c2)no1.
What is the InChIKey of 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
The InChIKey is PXAWHJWFLSOYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-13(2,7-16)12-17-11(18-19-12)6-8-3-4-10(15)9(14)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile?
2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile has a molecular weight of 324.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 136531219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).