2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C10H8BrF2N3O — CID 107537161

IUPAC2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESNCCc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C10H8BrF2N3O/c11-8-5(1-2-6(12)9(8)13)10-15-7(3-4-14)17-16-10/h1-2H,3-4,14H2
InChIKeyMOLQFIYNDLFSEO-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.28
Rot. Bonds3

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

2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 107537161) has the molecular formula C10H8BrF2N3O and a molecular weight of 304.09 g/mol. Its IUPAC name is 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID107537161
Molecular FormulaC10H8BrF2N3O
Molecular Weight304.09 g/mol
Exact Mass302.98
IUPAC Name2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESNCCc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C10H8BrF2N3O/c11-8-5(1-2-6(12)9(8)13)10-15-7(3-4-14)17-16-10/h1-2H,3-4,14H2
InChIKeyMOLQFIYNDLFSEO-UHFFFAOYSA-N
XLogP2.28
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107537151
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107537425
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299
N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107537171
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107537285
1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 107537138
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 107537161) is 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is NCCc1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is MOLQFIYNDLFSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N3O/c11-8-5(1-2-6(12)9(8)13)10-15-7(3-4-14)17-16-10/h1-2H,3-4,14H2.
What are the key properties of 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 304.09 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 107537161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).