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

C14H8BrF2N3O — CID 82788331

IUPAC5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESNc1cc(-c2nc(-c3ccc(F)c(Br)c3)no2)ccc1F
InChIInChI=1S/C14H8BrF2N3O/c15-9-5-7(1-3-10(9)16)13-19-14(21-20-13)8-2-4-11(17)12(18)6-8/h1-6H,18H2
InChIKeyJIGDFPQJPDDIDR-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.03
Rot. Bonds2

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

5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (PubChem CID 82788331) has the molecular formula C14H8BrF2N3O and a molecular weight of 352.14 g/mol. Its IUPAC name is 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
PubChem CID82788331
Molecular FormulaC14H8BrF2N3O
Molecular Weight352.14 g/mol
Exact Mass350.98
IUPAC Name5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
SMILESNc1cc(-c2nc(-c3ccc(F)c(Br)c3)no2)ccc1F
InChIInChI=1S/C14H8BrF2N3O/c15-9-5-7(1-3-10(9)16)13-19-14(21-20-13)8-2-4-11(17)12(18)6-8/h1-6H,18H2
InChIKeyJIGDFPQJPDDIDR-UHFFFAOYSA-N
XLogP4.03
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 54.03
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

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
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
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
5-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 66423613
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-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 107916360
3-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-chloroaniline
CID 82788705

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The IUPAC name of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline (CID 82788331) is 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline.
What is the SMILES notation for 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The canonical SMILES for 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline is Nc1cc(-c2nc(-c3ccc(F)c(Br)c3)no2)ccc1F.
What is the InChIKey of 5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline?
The InChIKey is JIGDFPQJPDDIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3O/c15-9-5-7(1-3-10(9)16)13-19-14(21-20-13)8-2-4-11(17)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-fluoroaniline?
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline has a molecular weight of 352.14 g/mol, XLogP of 4.03, 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-fluoroaniline is sourced from PubChem (CID 82788331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).