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

C9H5ClF2N2O — CID 97057636

IUPAC5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1noc(CCl)n1
InChIInChI=1S/C9H5ClF2N2O/c10-4-7-13-9(14-15-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2
InChIKeyAKGGCGCKEICBGM-UHFFFAOYSA-N
MW230.60 g/mol
LogP2.75
Rot. Bonds2

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

5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 97057636) has the molecular formula C9H5ClF2N2O and a molecular weight of 230.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
PubChem CID97057636
Molecular FormulaC9H5ClF2N2O
Molecular Weight230.60 g/mol
Exact Mass230.01
IUPAC Name5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1cccc(F)c1-c1noc(CCl)n1
InChIInChI=1S/C9H5ClF2N2O/c10-4-7-13-9(14-15-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2
InChIKeyAKGGCGCKEICBGM-UHFFFAOYSA-N
XLogP2.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.60
LogP ≤ 52.75
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-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole (CID 97057636) is 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole is Fc1cccc(F)c1-c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is AKGGCGCKEICBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2O/c10-4-7-13-9(14-15-7)8-5(11)2-1-3-6(8)12/h1-3H,4H2.
What are the key properties of 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 230.60 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 97057636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).