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

C12H13BrFN3O — CID 103781428

IUPAC1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCc1noc(CNC(C)c2ccc(F)cc2Br)n1
InChIInChI=1S/C12H13BrFN3O/c1-7(10-4-3-9(14)5-11(10)13)15-6-12-16-8(2)17-18-12/h3-5,7,15H,6H2,1-2H3
InChIKeyNGDAMOBIYSIMRE-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.13
Rot. Bonds4

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

1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (PubChem CID 103781428) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
PubChem CID103781428
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
SMILESCc1noc(CNC(C)c2ccc(F)cc2Br)n1
InChIInChI=1S/C12H13BrFN3O/c1-7(10-4-3-9(14)5-11(10)13)15-6-12-16-8(2)17-18-12/h3-5,7,15H,6H2,1-2H3
InChIKeyNGDAMOBIYSIMRE-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 106370500
1-(2,4-dichlorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60719365
1-(2-bromo-4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 103778055
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
2-bromo-4-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 54903528
1-(2-bromo-4-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 103776784
1-(3-chloro-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 54903560
1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 103778187
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688209
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 113261530
4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine (CID 103781428) is 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is Cc1noc(CNC(C)c2ccc(F)cc2Br)n1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
The InChIKey is NGDAMOBIYSIMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-7(10-4-3-9(14)5-11(10)13)15-6-12-16-8(2)17-18-12/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine?
1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine has a molecular weight of 314.16 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 103781428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).