5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C15H7F4N3O4 — CID 155581554

IUPAC5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1F
InChIInChI=1S/C15H7F4N3O4/c16-11-7-9(3-6-12(11)22(23)24)14-20-13(21-26-14)8-1-4-10(5-2-8)25-15(17,18)19/h1-7H
InChIKeyAXAQOAMUHVVDNN-UHFFFAOYSA-N
MW369.23 g/mol
LogP4.35
Rot. Bonds4

About 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 155581554) has the molecular formula C15H7F4N3O4 and a molecular weight of 369.23 g/mol. Its IUPAC name is 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID155581554
Molecular FormulaC15H7F4N3O4
Molecular Weight369.23 g/mol
Exact Mass369.04
IUPAC Name5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1F
InChIInChI=1S/C15H7F4N3O4/c16-11-7-9(3-6-12(11)22(23)24)14-20-13(21-26-14)8-1-4-10(5-2-8)25-15(17,18)19/h1-7H
InChIKeyAXAQOAMUHVVDNN-UHFFFAOYSA-N
XLogP4.35
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 155581554) is 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is AXAQOAMUHVVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N3O4/c16-11-7-9(3-6-12(11)22(23)24)14-20-13(21-26-14)8-1-4-10(5-2-8)25-15(17,18)19/h1-7H.
What are the key properties of 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 369.23 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155581554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).