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

C14H8BrClFN3O — CID 115296567

IUPAC4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)c(-c2nc(-c3ccc(F)c(Cl)c3)no2)c1
InChIInChI=1S/C14H8BrClFN3O/c15-10-3-2-8(18)6-9(10)14-19-13(20-21-14)7-1-4-12(17)11(16)5-7/h1-6H,18H2
InChIKeyGWYZPEWQLNMPQH-UHFFFAOYSA-N
MW368.59 g/mol
LogP4.54
Rot. Bonds2

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

4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115296567) has the molecular formula C14H8BrClFN3O and a molecular weight of 368.59 g/mol. Its IUPAC name is 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115296567
Molecular FormulaC14H8BrClFN3O
Molecular Weight368.59 g/mol
Exact Mass366.95
IUPAC Name4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(Br)c(-c2nc(-c3ccc(F)c(Cl)c3)no2)c1
InChIInChI=1S/C14H8BrClFN3O/c15-10-3-2-8(18)6-9(10)14-19-13(20-21-14)7-1-4-12(17)11(16)5-7/h1-6H,18H2
InChIKeyGWYZPEWQLNMPQH-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

3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811657
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
5-chloro-2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63094638
4-bromo-3-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296620
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259997
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 60862549
4-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103763599
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
4-bromo-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115296534
4-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524721

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 115296567) is 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(Br)c(-c2nc(-c3ccc(F)c(Cl)c3)no2)c1.
What is the InChIKey of 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GWYZPEWQLNMPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O/c15-10-3-2-8(18)6-9(10)14-19-13(20-21-14)7-1-4-12(17)11(16)5-7/h1-6H,18H2.
What are the key properties of 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-3-[3-(3-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 4-bromo-3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115296567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).