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

C12H9BrFN3O2 — CID 107283094

IUPAC4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESN#CCC(O)Cc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C12H9BrFN3O2/c13-10-5-7(14)1-2-9(10)12-16-11(19-17-12)6-8(18)3-4-15/h1-2,5,8,18H,3,6H2
InChIKeyBKKIHIXILTWUAJ-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.46
Rot. Bonds4

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

4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (PubChem CID 107283094) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
PubChem CID107283094
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESN#CCC(O)Cc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C12H9BrFN3O2/c13-10-5-7(14)1-2-9(10)12-16-11(19-17-12)6-8(18)3-4-15/h1-2,5,8,18H,3,6H2
InChIKeyBKKIHIXILTWUAJ-UHFFFAOYSA-N
XLogP2.46
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106523914
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107280243
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107282915
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 107280288
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 107280250
3-hydroxy-4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526548
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 81282056
3-hydroxy-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136771001
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136770725

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (CID 107283094) is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.
What is the SMILES notation for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The canonical SMILES for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is N#CCC(O)Cc1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The InChIKey is BKKIHIXILTWUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-10-5-7(14)1-2-9(10)12-16-11(19-17-12)6-8(18)3-4-15/h1-2,5,8,18H,3,6H2.
What are the key properties of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile has a molecular weight of 326.13 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is sourced from PubChem (CID 107283094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).