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

C12H13BrFN3O2 — CID 107280250

IUPAC3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
SMILESCOC(CN)Cc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C12H13BrFN3O2/c1-18-8(6-15)5-11-16-12(17-19-11)9-3-2-7(14)4-10(9)13/h2-4,8H,5-6,15H2,1H3
InChIKeyACVABMKCYSLFLU-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.15
Rot. Bonds5

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

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine (PubChem CID 107280250) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine.

Molecular Properties

Compound Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
PubChem CID107280250
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
SMILESCOC(CN)Cc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C12H13BrFN3O2/c1-18-8(6-15)5-11-16-12(17-19-11)9-3-2-7(14)4-10(9)13/h2-4,8H,5-6,15H2,1H3
InChIKeyACVABMKCYSLFLU-UHFFFAOYSA-N
XLogP2.15
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107280243
2-methoxy-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157574
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 107280288
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157675
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157591
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107282915
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 107280009

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
The IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine (CID 107280250) is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine.
What is the SMILES notation for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
The canonical SMILES for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine is COC(CN)Cc1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
The InChIKey is ACVABMKCYSLFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c1-18-8(6-15)5-11-16-12(17-19-11)9-3-2-7(14)4-10(9)13/h2-4,8H,5-6,15H2,1H3.
What are the key properties of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine?
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine has a molecular weight of 330.16 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine is sourced from PubChem (CID 107280250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).