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

C4H2ClF3N2O — CID 16762492

IUPAC3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(CCl)no1
InChIInChI=1S/C4H2ClF3N2O/c5-1-2-9-3(11-10-2)4(6,7)8/h1H2
InChIKeyUANFFSNPYKTHJF-UHFFFAOYSA-N
MW186.52 g/mol
LogP1.83
Rot. Bonds1

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

3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 16762492) has the molecular formula C4H2ClF3N2O and a molecular weight of 186.52 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID16762492
Molecular FormulaC4H2ClF3N2O
Molecular Weight186.52 g/mol
Exact Mass185.98
IUPAC Name3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(CCl)no1
InChIInChI=1S/C4H2ClF3N2O/c5-1-2-9-3(11-10-2)4(6,7)8/h1H2
InChIKeyUANFFSNPYKTHJF-UHFFFAOYSA-N
XLogP1.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.52
LogP ≤ 51.83
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 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 16762492) is 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(CCl)no1.
What is the InChIKey of 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is UANFFSNPYKTHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3N2O/c5-1-2-9-3(11-10-2)4(6,7)8/h1H2.
What are the key properties of 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 186.52 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16762492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).