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

C14H8BrClFN3O — CID 82789550

IUPAC4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
SMILESNc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)cc1Cl
InChIInChI=1S/C14H8BrClFN3O/c15-9-5-7(1-3-11(9)17)13-19-14(21-20-13)8-2-4-12(18)10(16)6-8/h1-6H,18H2
InChIKeyGALSKHPIPQIZLO-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds2

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

4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline (PubChem CID 82789550) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline.

Molecular Properties

Compound Name4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
PubChem CID82789550
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
SMILESNc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)cc1Cl
InChIInChI=1S/C14H8BrClFN3O/c15-9-5-7(1-3-11(9)17)13-19-14(21-20-13)8-2-4-12(18)10(16)6-8/h1-6H,18H2
InChIKeyGALSKHPIPQIZLO-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline (CID 82789550) is 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline.
What is the SMILES notation for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The canonical SMILES for 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline is Nc1ccc(-c2nc(-c3ccc(F)c(Br)c3)no2)cc1Cl.
What is the InChIKey of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
The InChIKey is GALSKHPIPQIZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-9-5-7(1-3-11(9)17)13-19-14(21-20-13)8-2-4-12(18)10(16)6-8/h1-6H,18H2.
What are the key properties of 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline?
4-[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 4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline is sourced from PubChem (CID 82789550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).