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

C14H8BrClFN3O — CID 107280106

IUPAC4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
SMILESNc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)cc1Cl
InChIInChI=1S/C14H8BrClFN3O/c15-10-6-8(17)2-3-9(10)13-19-14(21-20-13)7-1-4-12(18)11(16)5-7/h1-6H,18H2
InChIKeyGKPCVQDJBWNXLU-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds2

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

4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline (PubChem CID 107280106) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline.

Molecular Properties

Compound Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
PubChem CID107280106
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
SMILESNc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)cc1Cl
InChIInChI=1S/C14H8BrClFN3O/c15-10-6-8(17)2-3-9(10)13-19-14(21-20-13)7-1-4-12(18)11(16)5-7/h1-6H,18H2
InChIKeyGKPCVQDJBWNXLU-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

2-amino-4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136843029
2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813740
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 81260859
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
5-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 107282960
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-chlorophenol
CID 136850138
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 107283100
5-(4-amino-3-chlorophenyl)-1,2,4-oxadiazol-3-amine
CID 65416842
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
2-fluoro-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63187710
5-chloro-2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62945327

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The IUPAC name of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline (CID 107280106) is 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline.
What is the SMILES notation for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The canonical SMILES for 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline is Nc1ccc(-c2nc(-c3ccc(F)cc3Br)no2)cc1Cl.
What is the InChIKey of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The InChIKey is GKPCVQDJBWNXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-10-6-8(17)2-3-9(10)13-19-14(21-20-13)7-1-4-12(18)11(16)5-7/h1-6H,18H2.
What are the key properties of 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline 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 4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline is sourced from PubChem (CID 107280106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).