3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline

C8H6FN3O — CID 2804428

IUPAC3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline
SMILESNc1cccc(F)c1-c1ncon1
InChIInChI=1S/C8H6FN3O/c9-5-2-1-3-6(10)7(5)8-11-4-13-12-8/h1-4H,10H2
InChIKeyWYIONXUYNTVUEY-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.46
Rot. Bonds1

About 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline

3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline (PubChem CID 2804428) has the molecular formula C8H6FN3O and a molecular weight of 179.15 g/mol. Its IUPAC name is 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline
PubChem CID2804428
Molecular FormulaC8H6FN3O
Molecular Weight179.15 g/mol
Exact Mass179.05
IUPAC Name3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline
SMILESNc1cccc(F)c1-c1ncon1
InChIInChI=1S/C8H6FN3O/c9-5-2-1-3-6(10)7(5)8-11-4-13-12-8/h1-4H,10H2
InChIKeyWYIONXUYNTVUEY-UHFFFAOYSA-N
XLogP1.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline (CID 2804428) is 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline is Nc1cccc(F)c1-c1ncon1.
What is the InChIKey of 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is WYIONXUYNTVUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O/c9-5-2-1-3-6(10)7(5)8-11-4-13-12-8/h1-4H,10H2.
What are the key properties of 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline?
3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 179.15 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 2804428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).