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

C8H10ClF3N2O — CID 79954557

IUPAC5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(CCCCl)n1
InChIInChI=1S/C8H10ClF3N2O/c9-5-1-2-7-13-6(14-15-7)3-4-8(10,11)12/h1-5H2
InChIKeyQKHWTAJQJGQFQP-UHFFFAOYSA-N
MW242.63 g/mol
LogP2.74
Rot. Bonds5

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

5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 79954557) has the molecular formula C8H10ClF3N2O and a molecular weight of 242.63 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID79954557
Molecular FormulaC8H10ClF3N2O
Molecular Weight242.63 g/mol
Exact Mass242.04
IUPAC Name5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESFC(F)(F)CCc1noc(CCCCl)n1
InChIInChI=1S/C8H10ClF3N2O/c9-5-1-2-7-13-6(14-15-7)3-4-8(10,11)12/h1-5H2
InChIKeyQKHWTAJQJGQFQP-UHFFFAOYSA-N
XLogP2.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.63
LogP ≤ 52.74
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-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 79954557) is 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is FC(F)(F)CCc1noc(CCCCl)n1.
What is the InChIKey of 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is QKHWTAJQJGQFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O/c9-5-1-2-7-13-6(14-15-7)3-4-8(10,11)12/h1-5H2.
What are the key properties of 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 242.63 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79954557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).