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

C13H15BrFN3O — CID 81072768

IUPAC2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-2-8(7-16)3-12-17-13(18-19-12)9-4-10(14)6-11(15)5-9/h4-6,8H,2-3,7,16H2,1H3
InChIKeyUBLVEWRYBOENBR-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.17
Rot. Bonds5

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

2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81072768) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81072768
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-2-8(7-16)3-12-17-13(18-19-12)9-4-10(14)6-11(15)5-9/h4-6,8H,2-3,7,16H2,1H3
InChIKeyUBLVEWRYBOENBR-UHFFFAOYSA-N
XLogP3.17
TPSA64.94 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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 66423316
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 66425105
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 66424707
4-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 66425004
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073425
2-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072670
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430625
[1-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 81162099

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81072768) is 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2cc(F)cc(Br)c2)no1.
What is the InChIKey of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is UBLVEWRYBOENBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-2-8(7-16)3-12-17-13(18-19-12)9-4-10(14)6-11(15)5-9/h4-6,8H,2-3,7,16H2,1H3.
What are the key properties of 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81072768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).