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

C15H11BrFN3O — CID 103083299

IUPAC5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESCc1cc(Br)ccc1-c1noc(-c2ccc(F)c(N)c2)n1
InChIInChI=1S/C15H11BrFN3O/c1-8-6-10(16)3-4-11(8)14-19-15(21-20-14)9-2-5-12(17)13(18)7-9/h2-7H,18H2,1H3
InChIKeyIAZXCUXZGWISTM-UHFFFAOYSA-N
MW348.18 g/mol
LogP4.20
Rot. Bonds2

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

5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (PubChem CID 103083299) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
PubChem CID103083299
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESCc1cc(Br)ccc1-c1noc(-c2ccc(F)c(N)c2)n1
InChIInChI=1S/C15H11BrFN3O/c1-8-6-10(16)3-4-11(8)14-19-15(21-20-14)9-2-5-12(17)13(18)7-9/h2-7H,18H2,1H3
InChIKeyIAZXCUXZGWISTM-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-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 81260859
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 66423613
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 103083253
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 103083212
2-fluoro-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63187710
2-fluoro-5-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79719610
2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813740
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 107916360

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The IUPAC name of 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (CID 103083299) is 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.
What is the SMILES notation for 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The canonical SMILES for 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is Cc1cc(Br)ccc1-c1noc(-c2ccc(F)c(N)c2)n1.
What is the InChIKey of 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The InChIKey is IAZXCUXZGWISTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c1-8-6-10(16)3-4-11(8)14-19-15(21-20-14)9-2-5-12(17)13(18)7-9/h2-7H,18H2,1H3.
What are the key properties of 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
5-[3-(4-bromo-2-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 5-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is sourced from PubChem (CID 103083299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).