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

C7H8ClF3N2O — CID 79954381

IUPAC5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C7H8ClF3N2O/c1-4(8)6-12-5(13-14-6)2-3-7(9,10)11/h4H,2-3H2,1H3
InChIKeyVVKPBRUUVYBOAL-UHFFFAOYSA-N
MW228.60 g/mol
LogP2.86
Rot. Bonds3

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

5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 79954381) has the molecular formula C7H8ClF3N2O and a molecular weight of 228.60 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID79954381
Molecular FormulaC7H8ClF3N2O
Molecular Weight228.60 g/mol
Exact Mass228.03
IUPAC Name5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C7H8ClF3N2O/c1-4(8)6-12-5(13-14-6)2-3-7(9,10)11/h4H,2-3H2,1H3
InChIKeyVVKPBRUUVYBOAL-UHFFFAOYSA-N
XLogP2.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.60
LogP ≤ 52.86
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-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 79954381) is 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is CC(Cl)c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is VVKPBRUUVYBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O/c1-4(8)6-12-5(13-14-6)2-3-7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 228.60 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79954381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).