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

C8H10ClF3N2O — CID 103095696

IUPAC3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(CCC(F)(F)F)n1
InChIInChI=1S/C8H10ClF3N2O/c1-2-5(9)7-13-6(15-14-7)3-4-8(10,11)12/h5H,2-4H2,1H3
InChIKeyZTZJAWDJCLJBOZ-UHFFFAOYSA-N
MW242.63 g/mol
LogP3.25
Rot. Bonds4

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

3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (PubChem CID 103095696) has the molecular formula C8H10ClF3N2O and a molecular weight of 242.63 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
PubChem CID103095696
Molecular FormulaC8H10ClF3N2O
Molecular Weight242.63 g/mol
Exact Mass242.04
IUPAC Name3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(CCC(F)(F)F)n1
InChIInChI=1S/C8H10ClF3N2O/c1-2-5(9)7-13-6(15-14-7)3-4-8(10,11)12/h5H,2-4H2,1H3
InChIKeyZTZJAWDJCLJBOZ-UHFFFAOYSA-N
XLogP3.25
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.63
LogP ≤ 53.25
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-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole (CID 103095696) is 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(CCC(F)(F)F)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
The InChIKey is ZTZJAWDJCLJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O/c1-2-5(9)7-13-6(15-14-7)3-4-8(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole has a molecular weight of 242.63 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).