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

C14H8BrClFN3O — CID 82788167

IUPAC5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
SMILESNc1cc(-c2nc(-c3ccc(F)c(Br)c3)no2)ccc1Cl
InChIInChI=1S/C14H8BrClFN3O/c15-9-5-7(2-4-11(9)17)13-19-14(21-20-13)8-1-3-10(16)12(18)6-8/h1-6H,18H2
InChIKeyPINPUNLRSIRQQN-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds2

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

5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline (PubChem CID 82788167) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
PubChem CID82788167
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
SMILESNc1cc(-c2nc(-c3ccc(F)c(Br)c3)no2)ccc1Cl
InChIInChI=1S/C14H8BrClFN3O/c15-9-5-7(2-4-11(9)17)13-19-14(21-20-13)8-1-3-10(16)12(18)6-8/h1-6H,18H2
InChIKeyPINPUNLRSIRQQN-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 60836564
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
3-[5-(3-amino-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 107921176
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 82809692
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82802431
[5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
CID 82809820
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The IUPAC name of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline (CID 82788167) is 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline.
What is the SMILES notation for 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The canonical SMILES for 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline is Nc1cc(-c2nc(-c3ccc(F)c(Br)c3)no2)ccc1Cl.
What is the InChIKey of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The InChIKey is PINPUNLRSIRQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-9-5-7(2-4-11(9)17)13-19-14(21-20-13)8-1-3-10(16)12(18)6-8/h1-6H,18H2.
What are the key properties of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
5-[3-(3-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 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline is sourced from PubChem (CID 82788167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).