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

C15H11BrFN3O — CID 66423409

IUPAC2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C15H11BrFN3O/c16-11-5-10(6-12(17)8-11)15-19-14(21-20-15)7-9-3-1-2-4-13(9)18/h1-6,8H,7,18H2
InChIKeyZLPMNJGOLXJJQL-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.81
Rot. Bonds3

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

2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 66423409) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID66423409
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C15H11BrFN3O/c16-11-5-10(6-12(17)8-11)15-19-14(21-20-15)7-9-3-1-2-4-13(9)18/h1-6,8H,7,18H2
InChIKeyZLPMNJGOLXJJQL-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

2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62536135
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 66423613
[2-[[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81311972
3-(3-bromo-5-fluorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608304
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 66424707
[1-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162099
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525086
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 66423409) is 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccccc1Cc1nc(-c2cc(F)cc(Br)c2)no1.
What is the InChIKey of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is ZLPMNJGOLXJJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c16-11-5-10(6-12(17)8-11)15-19-14(21-20-15)7-9-3-1-2-4-13(9)18/h1-6,8H,7,18H2.
What are the key properties of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]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 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 66423409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).