3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile

C10H5ClFN3O — CID 67070618

IUPAC3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2nc(CCl)no2)c1
InChIInChI=1S/C10H5ClFN3O/c11-4-9-14-10(16-15-9)7-1-6(5-13)2-8(12)3-7/h1-3H,4H2
InChIKeyAKLQXNCBMFDPOH-UHFFFAOYSA-N
MW237.62 g/mol
LogP2.49
Rot. Bonds2

About 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile

3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile (PubChem CID 67070618) has the molecular formula C10H5ClFN3O and a molecular weight of 237.62 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile
PubChem CID67070618
Molecular FormulaC10H5ClFN3O
Molecular Weight237.62 g/mol
Exact Mass237.01
IUPAC Name3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2nc(CCl)no2)c1
InChIInChI=1S/C10H5ClFN3O/c11-4-9-14-10(16-15-9)7-1-6(5-13)2-8(12)3-7/h1-3H,4H2
InChIKeyAKLQXNCBMFDPOH-UHFFFAOYSA-N
XLogP2.49
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.62
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 67026212
5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120201
3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
CID 28978814
5-(4-bromo-2-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120179
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 169021886
3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 55101582
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-amine
CID 63692420

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile (CID 67070618) is 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2nc(CCl)no2)c1.
What is the InChIKey of 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile?
The InChIKey is AKLQXNCBMFDPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3O/c11-4-9-14-10(16-15-9)7-1-6(5-13)2-8(12)3-7/h1-3H,4H2.
What are the key properties of 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile?
3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile has a molecular weight of 237.62 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 67070618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).