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

C6H6ClF3N2O — CID 79954186

IUPAC5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(CCl)n1
InChIInChI=1S/C6H6ClF3N2O/c7-3-5-11-4(12-13-5)1-2-6(8,9)10/h1-3H2
InChIKeyOJHJKCJYSCZJMK-UHFFFAOYSA-N
MW214.57 g/mol
LogP2.30
Rot. Bonds3

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

5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 79954186) has the molecular formula C6H6ClF3N2O and a molecular weight of 214.57 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID79954186
Molecular FormulaC6H6ClF3N2O
Molecular Weight214.57 g/mol
Exact Mass214.01
IUPAC Name5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(CCl)n1
InChIInChI=1S/C6H6ClF3N2O/c7-3-5-11-4(12-13-5)1-2-6(8,9)10/h1-3H2
InChIKeyOJHJKCJYSCZJMK-UHFFFAOYSA-N
XLogP2.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.57
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 79954186) is 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is FC(F)(F)CCc1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is OJHJKCJYSCZJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O/c7-3-5-11-4(12-13-5)1-2-6(8,9)10/h1-3H2.
What are the key properties of 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 214.57 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79954186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).