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

C7H8ClF3N2O — CID 79954380

IUPAC5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(CCCl)n1
InChIInChI=1S/C7H8ClF3N2O/c8-4-2-6-12-5(13-14-6)1-3-7(9,10)11/h1-4H2
InChIKeyVGTJYBXNYNZRNV-UHFFFAOYSA-N
MW228.60 g/mol
LogP2.35
Rot. Bonds4

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

5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 79954380) has the molecular formula C7H8ClF3N2O and a molecular weight of 228.60 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID79954380
Molecular FormulaC7H8ClF3N2O
Molecular Weight228.60 g/mol
Exact Mass228.03
IUPAC Name5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(CCCl)n1
InChIInChI=1S/C7H8ClF3N2O/c8-4-2-6-12-5(13-14-6)1-3-7(9,10)11/h1-4H2
InChIKeyVGTJYBXNYNZRNV-UHFFFAOYSA-N
XLogP2.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.60
LogP ≤ 52.35
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-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 79954380) is 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is FC(F)(F)CCc1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is VGTJYBXNYNZRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O/c8-4-2-6-12-5(13-14-6)1-3-7(9,10)11/h1-4H2.
What are the key properties of 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 228.60 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79954380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).