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

C15H12FN3O — CID 28534056

IUPAC3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(-c2noc(-c3cccc(N)c3)n2)cc1F
InChIInChI=1S/C15H12FN3O/c1-9-5-6-10(8-13(9)16)14-18-15(20-19-14)11-3-2-4-12(17)7-11/h2-8H,17H2,1H3
InChIKeyVAAOBMHSXZABKA-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.43
Rot. Bonds2

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

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 28534056) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID28534056
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(-c2noc(-c3cccc(N)c3)n2)cc1F
InChIInChI=1S/C15H12FN3O/c1-9-5-6-10(8-13(9)16)14-18-15(20-19-14)11-3-2-4-12(17)7-11/h2-8H,17H2,1H3
InChIKeyVAAOBMHSXZABKA-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

2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
2-amino-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872210
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813381
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 43514837
3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057805
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 107916360
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
3-[5-(2,3,4-trifluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 79755139
3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525304

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 28534056) is 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(-c2noc(-c3cccc(N)c3)n2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VAAOBMHSXZABKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c1-9-5-6-10(8-13(9)16)14-18-15(20-19-14)11-3-2-4-12(17)7-11/h2-8H,17H2,1H3.
What are the key properties of 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-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 3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 28534056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).