5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole

C5H5ClF2N2O — CID 58456730

IUPAC5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
SMILESCC(F)(F)c1noc(CCl)n1
InChIInChI=1S/C5H5ClF2N2O/c1-5(7,8)4-9-3(2-6)11-10-4/h2H2,1H3
InChIKeyHDPVQXHCCPWCGC-UHFFFAOYSA-N
MW182.56 g/mol
LogP1.92
Rot. Bonds2

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

5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole (PubChem CID 58456730) has the molecular formula C5H5ClF2N2O and a molecular weight of 182.56 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
PubChem CID58456730
Molecular FormulaC5H5ClF2N2O
Molecular Weight182.56 g/mol
Exact Mass182.01
IUPAC Name5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
SMILESCC(F)(F)c1noc(CCl)n1
InChIInChI=1S/C5H5ClF2N2O/c1-5(7,8)4-9-3(2-6)11-10-4/h2H2,1H3
InChIKeyHDPVQXHCCPWCGC-UHFFFAOYSA-N
XLogP1.92
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.56
LogP ≤ 51.92
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-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole (CID 58456730) is 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole is CC(F)(F)c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole?
The InChIKey is HDPVQXHCCPWCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2O/c1-5(7,8)4-9-3(2-6)11-10-4/h2H2,1H3.
What are the key properties of 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole has a molecular weight of 182.56 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 58456730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).