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

C9H6BrClFN3O — CID 117491798

IUPAC[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2cc(Br)cc(F)c2Cl)no1
InChIInChI=1S/C9H6BrClFN3O/c10-4-1-5(8(11)6(12)2-4)9-14-7(3-13)16-15-9/h1-2H,3,13H2
InChIKeyJEIBJLFZISYQPS-UHFFFAOYSA-N
MW306.52 g/mol
LogP2.75
Rot. Bonds2

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

[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117491798) has the molecular formula C9H6BrClFN3O and a molecular weight of 306.52 g/mol. Its IUPAC name is [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117491798
Molecular FormulaC9H6BrClFN3O
Molecular Weight306.52 g/mol
Exact Mass304.94
IUPAC Name[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2cc(Br)cc(F)c2Cl)no1
InChIInChI=1S/C9H6BrClFN3O/c10-4-1-5(8(11)6(12)2-4)9-14-7(3-13)16-15-9/h1-2H,3,13H2
InChIKeyJEIBJLFZISYQPS-UHFFFAOYSA-N
XLogP2.75
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460
[3-(5-bromo-2-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117483211
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067
[3-(2,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 71829645
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
[3-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-chloro-4-fluoro-6-methoxyphenol
CID 136932491
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498
[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117395718
[3-(5-fluoro-1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117335867

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117491798) is [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2cc(Br)cc(F)c2Cl)no1.
What is the InChIKey of [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is JEIBJLFZISYQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3O/c10-4-1-5(8(11)6(12)2-4)9-14-7(3-13)16-15-9/h1-2H,3,13H2.
What are the key properties of [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 306.52 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117491798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).