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

C12H13BrFN3O — CID 107924502

IUPAC1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H13BrFN3O/c1-7(15-2)5-11-16-12(17-18-11)9-6-8(14)3-4-10(9)13/h3-4,6-7,15H,5H2,1-2H3
InChIKeyXDEFZCGHBQWUMJ-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.79
Rot. Bonds4

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

1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (PubChem CID 107924502) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
PubChem CID107924502
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H13BrFN3O/c1-7(15-2)5-11-16-12(17-18-11)9-6-8(14)3-4-10(9)13/h3-4,6-7,15H,5H2,1-2H3
InChIKeyXDEFZCGHBQWUMJ-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-[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-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 107923497
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923470
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63352077
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107282915
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 107923424
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine (CID 107924502) is 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is CNC(C)Cc1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
The InChIKey is XDEFZCGHBQWUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-7(15-2)5-11-16-12(17-18-11)9-6-8(14)3-4-10(9)13/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine?
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-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-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 107924502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).