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

C15H11BrFN3O — CID 107916360

IUPAC4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESCc1ccc(-c2noc(-c3ccc(N)c(F)c3)n2)cc1Br
InChIInChI=1S/C15H11BrFN3O/c1-8-2-3-9(6-11(8)16)14-19-15(21-20-14)10-4-5-13(18)12(17)7-10/h2-7H,18H2,1H3
InChIKeyQNXNEDHORXBSFF-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.20
Rot. Bonds2

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

4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (PubChem CID 107916360) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
PubChem CID107916360
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESCc1ccc(-c2noc(-c3ccc(N)c(F)c3)n2)cc1Br
InChIInChI=1S/C15H11BrFN3O/c1-8-2-3-9(6-11(8)16)14-19-15(21-20-14)10-4-5-13(18)12(17)7-10/h2-7H,18H2,1H3
InChIKeyQNXNEDHORXBSFF-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

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 107916362
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
2-fluoro-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63187710
4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
2-amino-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872210
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 43514837
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The IUPAC name of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (CID 107916360) is 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.
What is the SMILES notation for 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The canonical SMILES for 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is Cc1ccc(-c2noc(-c3ccc(N)c(F)c3)n2)cc1Br.
What is the InChIKey of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The InChIKey is QNXNEDHORXBSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-8-2-3-9(6-11(8)16)14-19-15(21-20-14)10-4-5-13(18)12(17)7-10/h2-7H,18H2,1H3.
What are the key properties of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-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 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is sourced from PubChem (CID 107916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).