3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole

C9H4F3N3O3 — CID 11821295

IUPAC3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nonc2C(F)(F)F)cc1
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)8-7(13-18-14-8)5-1-3-6(4-2-5)15(16)17/h1-4H
InChIKeyHWFIWMNYMCGSIN-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.66
Rot. Bonds2

About 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole

3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole (PubChem CID 11821295) has the molecular formula C9H4F3N3O3 and a molecular weight of 259.14 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole
PubChem CID11821295
Molecular FormulaC9H4F3N3O3
Molecular Weight259.14 g/mol
Exact Mass259.02
IUPAC Name3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nonc2C(F)(F)F)cc1
InChIInChI=1S/C9H4F3N3O3/c10-9(11,12)8-7(13-18-14-8)5-1-3-6(4-2-5)15(16)17/h1-4H
InChIKeyHWFIWMNYMCGSIN-UHFFFAOYSA-N
XLogP2.66
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole?
The IUPAC name of 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole (CID 11821295) is 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole.
What is the SMILES notation for 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole?
The canonical SMILES for 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole is O=[N+]([O-])c1ccc(-c2nonc2C(F)(F)F)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole?
The InChIKey is HWFIWMNYMCGSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O3/c10-9(11,12)8-7(13-18-14-8)5-1-3-6(4-2-5)15(16)17/h1-4H.
What are the key properties of 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole?
3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole has a molecular weight of 259.14 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4-(trifluoromethyl)-1,2,5-oxadiazole is sourced from PubChem (CID 11821295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).