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

C14H9BrFN3O — CID 43150813

IUPAC2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H9BrFN3O/c15-9-3-1-2-8(6-9)13-18-14(20-19-13)11-5-4-10(16)7-12(11)17/h1-7H,17H2
InChIKeyLWBZXPCWXHTXDY-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.89
Rot. Bonds2

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

2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline (PubChem CID 43150813) has the molecular formula C14H9BrFN3O and a molecular weight of 334.15 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
PubChem CID43150813
Molecular FormulaC14H9BrFN3O
Molecular Weight334.15 g/mol
Exact Mass332.99
IUPAC Name2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline
SMILESNc1cc(F)ccc1-c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H9BrFN3O/c15-9-3-1-2-8(6-9)13-18-14(20-19-13)11-5-4-10(16)7-12(11)17/h1-7H,17H2
InChIKeyLWBZXPCWXHTXDY-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The IUPAC name of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline (CID 43150813) is 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline.
What is the SMILES notation for 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The canonical SMILES for 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline is Nc1cc(F)ccc1-c1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
The InChIKey is LWBZXPCWXHTXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O/c15-9-3-1-2-8(6-9)13-18-14(20-19-13)11-5-4-10(16)7-12(11)17/h1-7H,17H2.
What are the key properties of 2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline?
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline 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-bromophenyl)-1,2,4-oxadiazol-5-yl]-5-fluoroaniline is sourced from PubChem (CID 43150813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).