3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile

C11H7ClFN3O — CID 106524709

IUPAC3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C11H7ClFN3O/c12-8-6-7(3-4-9(8)13)11-15-10(17-16-11)2-1-5-14/h3-4,6H,1-2H2
InChIKeyLOVNMSNWVWVKRW-UHFFFAOYSA-N
MW251.65 g/mol
LogP2.99
Rot. Bonds3

About 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile

3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106524709) has the molecular formula C11H7ClFN3O and a molecular weight of 251.65 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106524709
Molecular FormulaC11H7ClFN3O
Molecular Weight251.65 g/mol
Exact Mass251.03
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESN#CCCc1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C11H7ClFN3O/c12-8-6-7(3-4-9(8)13)11-15-10(17-16-11)2-1-5-14/h3-4,6H,1-2H2
InChIKeyLOVNMSNWVWVKRW-UHFFFAOYSA-N
XLogP2.99
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106523544
3-(3-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 63092416
6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 63093946
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65286120
4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524721
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845084
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258933
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
5-(2-chloroethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 43658624

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106524709) is 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile is N#CCCc1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is LOVNMSNWVWVKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN3O/c12-8-6-7(3-4-9(8)13)11-15-10(17-16-11)2-1-5-14/h3-4,6H,1-2H2.
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 251.65 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106524709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).