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

C14H9BrFN3O — CID 82810045

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C14H9BrFN3O/c15-10-7-8(5-6-11(10)16)13-18-14(20-19-13)9-3-1-2-4-12(9)17/h1-7H,17H2
InChIKeyHNFPORBLBQEASR-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.89
Rot. Bonds2

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

2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 82810045) has the molecular formula C14H9BrFN3O and a molecular weight of 334.15 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID82810045
Molecular FormulaC14H9BrFN3O
Molecular Weight334.15 g/mol
Exact Mass332.99
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C14H9BrFN3O/c15-10-7-8(5-6-11(10)16)13-18-14(20-19-13)9-3-1-2-4-12(9)17/h1-7H,17H2
InChIKeyHNFPORBLBQEASR-UHFFFAOYSA-N
XLogP3.89
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.89
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-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
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]thiophen-2-amine
CID 82809692
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82789550
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43329885
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114329249
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
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81497947
2-amino-6-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136810050

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 82810045) is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccccc1-c1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HNFPORBLBQEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O/c15-10-7-8(5-6-11(10)16)13-18-14(20-19-13)9-3-1-2-4-12(9)17/h1-7H,17H2.
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 334.15 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 82810045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).