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

C14H9BrFN3O — CID 43443189

IUPAC2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H9BrFN3O/c15-9-4-1-3-8(7-9)13-18-14(20-19-13)12-10(16)5-2-6-11(12)17/h1-7H,17H2
InChIKeyYPRAISYPNHBQLI-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.89
Rot. Bonds2

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

2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 43443189) has the molecular formula C14H9BrFN3O and a molecular weight of 334.15 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID43443189
Molecular FormulaC14H9BrFN3O
Molecular Weight334.15 g/mol
Exact Mass332.99
IUPAC Name2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESNc1cccc(F)c1-c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H9BrFN3O/c15-9-4-1-3-8(7-9)13-18-14(20-19-13)12-10(16)5-2-6-11(12)17/h1-7H,17H2
InChIKeyYPRAISYPNHBQLI-UHFFFAOYSA-N
XLogP3.89
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 43443189) is 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is Nc1cccc(F)c1-c1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is YPRAISYPNHBQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O/c15-9-4-1-3-8(7-9)13-18-14(20-19-13)12-10(16)5-2-6-11(12)17/h1-7H,17H2.
What are the key properties of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 334.15 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 43443189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).