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

C14H8BrF2N3O — CID 107923647

IUPAC2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C14H8BrF2N3O/c15-11-3-1-7(16)5-9(11)13-19-14(21-20-13)10-6-8(17)2-4-12(10)18/h1-6H,18H2
InChIKeyHECYDNCRXUOOFJ-UHFFFAOYSA-N
MW352.14 g/mol
LogP4.03
Rot. Bonds2

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

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 107923647) has the molecular formula C14H8BrF2N3O and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID107923647
Molecular FormulaC14H8BrF2N3O
Molecular Weight352.14 g/mol
Exact Mass350.98
IUPAC Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESNc1ccc(F)cc1-c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C14H8BrF2N3O/c15-11-3-1-7(16)5-9(11)13-19-14(21-20-13)10-6-8(17)2-4-12(10)18/h1-6H,18H2
InChIKeyHECYDNCRXUOOFJ-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-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107923480
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
4-fluoro-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62716460
2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107501948
5-(2-bromo-5-fluorophenyl)-3-chloro-1,2,4-oxadiazole
CID 112571851
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795657
[4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 107923426
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 107280106
2-bromo-5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813740
2-fluoro-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63187710
5-(2-bromo-5-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62946120
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 107923647) is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is Nc1ccc(F)cc1-c1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is HECYDNCRXUOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3O/c15-11-3-1-7(16)5-9(11)13-19-14(21-20-13)10-6-8(17)2-4-12(10)18/h1-6H,18H2.
What are the key properties of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-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 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 107923647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).