5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole

C9H5Cl2FN2O — CID 16769974

IUPAC5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
SMILESFc1cccc(Cl)c1-c1nc(CCl)no1
InChIInChI=1S/C9H5Cl2FN2O/c10-4-7-13-9(15-14-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2
InChIKeyHVJUVYHNDLTKFM-UHFFFAOYSA-N
MW247.06 g/mol
LogP3.27
Rot. Bonds2

About 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole

5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole (PubChem CID 16769974) has the molecular formula C9H5Cl2FN2O and a molecular weight of 247.06 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
PubChem CID16769974
Molecular FormulaC9H5Cl2FN2O
Molecular Weight247.06 g/mol
Exact Mass245.98
IUPAC Name5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
SMILESFc1cccc(Cl)c1-c1nc(CCl)no1
InChIInChI=1S/C9H5Cl2FN2O/c10-4-7-13-9(15-14-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2
InChIKeyHVJUVYHNDLTKFM-UHFFFAOYSA-N
XLogP3.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole (CID 16769974) is 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole is Fc1cccc(Cl)c1-c1nc(CCl)no1.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is HVJUVYHNDLTKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2FN2O/c10-4-7-13-9(15-14-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2.
What are the key properties of 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 247.06 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16769974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).