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

C15H11BrFN3O — CID 63187882

IUPAC4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESNc1ccc(-c2nc(Cc3ccc(Br)cc3)no2)cc1F
InChIInChI=1S/C15H11BrFN3O/c16-11-4-1-9(2-5-11)7-14-19-15(21-20-14)10-3-6-13(18)12(17)8-10/h1-6,8H,7,18H2
InChIKeyUKRNKCAWVYXFQS-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.81
Rot. Bonds3

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

4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (PubChem CID 63187882) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
PubChem CID63187882
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESNc1ccc(-c2nc(Cc3ccc(Br)cc3)no2)cc1F
InChIInChI=1S/C15H11BrFN3O/c16-11-4-1-9(2-5-11)7-14-19-15(21-20-14)10-3-6-13(18)12(17)8-10/h1-6,8H,7,18H2
InChIKeyUKRNKCAWVYXFQS-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'}

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Related Compounds

4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
2-fluoro-4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63188189
2-chloro-5-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43329989
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136789880
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712675
2-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336064
4-[5-(4-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810165
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 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The IUPAC name of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (CID 63187882) is 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.
What is the SMILES notation for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The canonical SMILES for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is Nc1ccc(-c2nc(Cc3ccc(Br)cc3)no2)cc1F.
What is the InChIKey of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The InChIKey is UKRNKCAWVYXFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c16-11-4-1-9(2-5-11)7-14-19-15(21-20-14)10-3-6-13(18)12(17)8-10/h1-6,8H,7,18H2.
What are the key properties of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline 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-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is sourced from PubChem (CID 63187882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).