4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C15H11BrFN3O — CID 62072471

IUPAC4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C15H11BrFN3O/c16-10-3-6-13(18)12(8-10)15-19-14(20-21-15)7-9-1-4-11(17)5-2-9/h1-6,8H,7,18H2
InChIKeyHTAYZRBNZKAPIK-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.81
Rot. Bonds3

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

4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62072471) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62072471
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)cc1-c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C15H11BrFN3O/c16-10-3-6-13(18)12(8-10)15-19-14(20-21-15)7-9-1-4-11(17)5-2-9/h1-6,8H,7,18H2
InChIKeyHTAYZRBNZKAPIK-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 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 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 62072471) is 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(Br)cc1-c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HTAYZRBNZKAPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c16-10-3-6-13(18)12(8-10)15-19-14(20-21-15)7-9-1-4-11(17)5-2-9/h1-6,8H,7,18H2.
What are the key properties of 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 348.18 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62072471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).