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

C13H15BrFN3O — CID 107280277

IUPACN-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-8(2)6-16-7-12-17-13(18-19-12)10-4-3-9(15)5-11(10)14/h3-5,8,16H,6-7H2,1-2H3
InChIKeyNCRIFJMYVJQADU-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.38
Rot. Bonds5

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

N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107280277) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID107280277
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC NameN-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-8(2)6-16-7-12-17-13(18-19-12)10-4-3-9(15)5-11(10)14/h3-5,8,16H,6-7H2,1-2H3
InChIKeyNCRIFJMYVJQADU-UHFFFAOYSA-N
XLogP3.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63065066
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 60672878
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
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]-N-methylpentan-2-amine
CID 107282915
N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 107280009
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107280243
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 107280250
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 107280288
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 114015428
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 107924502

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 107280277) is N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is NCRIFJMYVJQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-8(2)6-16-7-12-17-13(18-19-12)10-4-3-9(15)5-11(10)14/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107280277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).