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

C12H13BrFN3O — CID 120866337

IUPAC1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H13BrFN3O/c1-7(15-2)5-11-16-12(18-17-11)8-3-4-10(14)9(13)6-8/h3-4,6-7,15H,5H2,1-2H3
InChIKeyGEHKPDWNXHVHNI-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.79
Rot. Bonds4

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

1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120866337) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120866337
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C12H13BrFN3O/c1-7(15-2)5-11-16-12(18-17-11)8-3-4-10(14)9(13)6-8/h3-4,6-7,15H,5H2,1-2H3
InChIKeyGEHKPDWNXHVHNI-UHFFFAOYSA-N
XLogP2.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
5-(3-bromo-4-fluorophenyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 82489563
1-[5-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866776
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[5-(1H-indazol-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 167764183
1-[5-[2-(4-fluoro-3-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 167754083
N-[2-methyl-5-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120864944
N-methyl-1-[5-(4-methyl-3-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120866360
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866174
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120866337) is 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(-c2ccc(F)c(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is GEHKPDWNXHVHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-7(15-2)5-11-16-12(18-17-11)8-3-4-10(14)9(13)6-8/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 314.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120866337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).