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

C15H11BrFN3O — CID 115296620

IUPAC4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(F)cc(-c2noc(-c3cc(N)ccc3Br)n2)c1
InChIInChI=1S/C15H11BrFN3O/c1-8-4-9(6-10(17)5-8)14-19-15(21-20-14)12-7-11(18)2-3-13(12)16/h2-7H,18H2,1H3
InChIKeyKOLMBGGFDGYXOL-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.20
Rot. Bonds2

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

4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115296620) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115296620
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(F)cc(-c2noc(-c3cc(N)ccc3Br)n2)c1
InChIInChI=1S/C15H11BrFN3O/c1-8-4-9(6-10(17)5-8)14-19-15(21-20-14)12-7-11(18)2-3-13(12)16/h2-7H,18H2,1H3
InChIKeyKOLMBGGFDGYXOL-UHFFFAOYSA-N
XLogP4.20
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 54.20
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

4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296567
4-bromo-2-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885782
4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788922
4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115296534
4-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904205
5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107923480
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
4-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62510834
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 115296620) is 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(F)cc(-c2noc(-c3cc(N)ccc3Br)n2)c1.
What is the InChIKey of 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KOLMBGGFDGYXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-8-4-9(6-10(17)5-8)14-19-15(21-20-14)12-7-11(18)2-3-13(12)16/h2-7H,18H2,1H3.
What are the key properties of 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 348.18 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115296620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).