1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

C12H14BrFN4O — CID 104635299

IUPAC1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C12H14BrFN4O/c1-18(2)6-10(15)11-16-12(19-17-11)8-5-7(13)3-4-9(8)14/h3-5,10H,6,15H2,1-2H3
InChIKeyXLCIQUFENWZIEP-UHFFFAOYSA-N
MW329.17 g/mol
LogP2.20
Rot. Bonds4

About 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 104635299) has the molecular formula C12H14BrFN4O and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID104635299
Molecular FormulaC12H14BrFN4O
Molecular Weight329.17 g/mol
Exact Mass328.03
IUPAC Name1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(-c2cc(Br)ccc2F)n1
InChIInChI=1S/C12H14BrFN4O/c1-18(2)6-10(15)11-16-12(19-17-11)8-5-7(13)3-4-9(8)14/h3-5,10H,6,15H2,1-2H3
InChIKeyXLCIQUFENWZIEP-UHFFFAOYSA-N
XLogP2.20
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635157
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325188
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635074
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635360
N',N'-dimethyl-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635334
1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 107974503
1-[5-(4-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325627
1-[5-(2,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635095
1-[5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62509633
N',N'-dimethyl-1-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635396
2-amino-2-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 113435331
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 104635299) is 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1noc(-c2cc(Br)ccc2F)n1.
What is the InChIKey of 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is XLCIQUFENWZIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O/c1-18(2)6-10(15)11-16-12(19-17-11)8-5-7(13)3-4-9(8)14/h3-5,10H,6,15H2,1-2H3.
What are the key properties of 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 329.17 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 104635299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).