4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline

C15H12FN3O — CID 80717873

IUPAC4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1cccc(-c2nc(-c3ccc(N)cc3)no2)c1F
InChIInChI=1S/C15H12FN3O/c1-9-3-2-4-12(13(9)16)15-18-14(19-20-15)10-5-7-11(17)8-6-10/h2-8H,17H2,1H3
InChIKeyWVKIUFUTKVKSJD-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.43
Rot. Bonds2

About 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline

4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 80717873) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID80717873
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1cccc(-c2nc(-c3ccc(N)cc3)no2)c1F
InChIInChI=1S/C15H12FN3O/c1-9-3-2-4-12(13(9)16)15-18-14(19-20-15)10-5-7-11(17)8-6-10/h2-8H,17H2,1H3
InChIKeyWVKIUFUTKVKSJD-UHFFFAOYSA-N
XLogP3.43
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382
4-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62510834
4-(2-fluoro-3-methylphenyl)aniline
CID 83394762
2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 60930451
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
4-[3-(2,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057819
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43514855
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
2-amino-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712652
4-[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525200
3-fluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43443181

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 80717873) is 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline is Cc1cccc(-c2nc(-c3ccc(N)cc3)no2)c1F.
What is the InChIKey of 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is WVKIUFUTKVKSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c1-9-3-2-4-12(13(9)16)15-18-14(19-20-15)10-5-7-11(17)8-6-10/h2-8H,17H2,1H3.
What are the key properties of 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 269.28 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 80717873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).