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

C14H8BrClFN3O — CID 107813740

IUPAC2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(-c3ccc(F)cc3Cl)no2)ccc1Br
InChIInChI=1S/C14H8BrClFN3O/c15-10-4-1-7(5-12(10)18)14-19-13(20-21-14)9-3-2-8(17)6-11(9)16/h1-6H,18H2
InChIKeyYAARONWLTWSJAR-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds2

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

2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107813740) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107813740
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(-c3ccc(F)cc3Cl)no2)ccc1Br
InChIInChI=1S/C14H8BrClFN3O/c15-10-4-1-7(5-12(10)18)14-19-13(20-21-14)9-3-2-8(17)6-11(9)16/h1-6H,18H2
InChIKeyYAARONWLTWSJAR-UHFFFAOYSA-N
XLogP4.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.54
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-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 107280106
2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 81260859
5-chloro-2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62945327
2-amino-4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136843029
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845255
5-chloro-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 62944891
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107923480
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 79392513
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 62945325
2-bromo-5-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813854

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107813740) is 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(-c3ccc(F)cc3Cl)no2)ccc1Br.
What is the InChIKey of 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is YAARONWLTWSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-10-4-1-7(5-12(10)18)14-19-13(20-21-14)9-3-2-8(17)6-11(9)16/h1-6H,18H2.
What are the key properties of 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 368.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107813740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).