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

C15H11BrFN3O — CID 107915089

IUPAC2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCc1ccc(-c2noc(-c3c(N)cccc3F)n2)c(Br)c1
InChIInChI=1S/C15H11BrFN3O/c1-8-5-6-9(10(16)7-8)14-19-15(21-20-14)13-11(17)3-2-4-12(13)18/h2-7H,18H2,1H3
InChIKeyOGKBRQSLUNFRKF-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.20
Rot. Bonds2

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

2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 107915089) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID107915089
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCc1ccc(-c2noc(-c3c(N)cccc3F)n2)c(Br)c1
InChIInChI=1S/C15H11BrFN3O/c1-8-5-6-9(10(16)7-8)14-19-15(21-20-14)13-11(17)3-2-4-12(13)18/h2-7H,18H2,1H3
InChIKeyOGKBRQSLUNFRKF-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

3-fluoro-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43443181
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136701088
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 107915252
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-5-amine
CID 136827856
3-fluoro-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115529377
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 107916362
3-(2-bromo-4-methylphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 107915493
2-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62661065
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
3-fluoro-2-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103372862

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 107915089) is 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is Cc1ccc(-c2noc(-c3c(N)cccc3F)n2)c(Br)c1.
What is the InChIKey of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is OGKBRQSLUNFRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-8-5-6-9(10(16)7-8)14-19-15(21-20-14)13-11(17)3-2-4-12(13)18/h2-7H,18H2,1H3.
What are the key properties of 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline 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 2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 107915089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).