1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate

C18H11ClF3N3O5 — CID 55483329

About 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate (PubChem CID 55483329) has the molecular formula C18H11ClF3N3O5 and a molecular weight of 441.75 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate.

Molecular Properties

• Compound Name: 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate
• PubChem CID: 55483329
• Molecular Formula: C18H11ClF3N3O5
• Molecular Weight: 441.75 g/mol
• Exact Mass: 441.03
• IUPAC Name: 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate
• SMILES: CC(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2cccc(C(F)(F)F)c2)no1
• InChI: InChI=1S/C18H11ClF3N3O5/c1-9(29-17(26)13-8-12(25(27)28)5-6-14(13)19)16-23-15(24-30-16)10-3-2-4-11(7-10)18(20,21)22/h2-9H,1H3
• InChIKey: GPBWHFLSZJSBRZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 108.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.75
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate?

The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate (CID 55483329) is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate.

What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate?

The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate is CC(OC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2cccc(C(F)(F)F)c2)no1.

What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate?

The InChIKey is GPBWHFLSZJSBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O5/c1-9(29-17(26)13-8-12(25(27)28)5-6-14(13)19)16-23-15(24-30-16)10-3-2-4-11(7-10)18(20,21)22/h2-9H,1H3.

What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate?

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate has a molecular weight of 441.75 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 55483329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).