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

C12H13BrFN3O — CID 107923497

IUPAC3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H13BrFN3O/c1-15-6-2-3-11-16-12(17-18-11)9-7-8(14)4-5-10(9)13/h4-5,7,15H,2-3,6H2,1H3
InChIKeyICZGYMVORZHDEP-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.79
Rot. Bonds5

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

3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 107923497) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID107923497
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H13BrFN3O/c1-15-6-2-3-11-16-12(17-18-11)9-7-8(14)4-5-10(9)13/h4-5,7,15H,2-3,6H2,1H3
InChIKeyICZGYMVORZHDEP-UHFFFAOYSA-N
XLogP2.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62944820
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 107924502
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923470
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 107924519
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107924504
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 107280009
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62098241
N-methyl-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 62716729
N-methyl-3-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 114876515
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 107923497) is 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CNCCCc1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is ICZGYMVORZHDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-15-6-2-3-11-16-12(17-18-11)9-7-8(14)4-5-10(9)13/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 314.16 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 107923497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).