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

C13H14BrF2N3O — CID 107537171

IUPACN-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C13H14BrF2N3O/c1-3-7(2)17-6-10-18-13(19-20-10)8-4-5-9(15)12(16)11(8)14/h4-5,7,17H,3,6H2,1-2H3
InChIKeyYKWHHJYORCNAPQ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.67
Rot. Bonds5

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

N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 107537171) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID107537171
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC NameN-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C13H14BrF2N3O/c1-3-7(2)17-6-10-18-13(19-20-10)8-4-5-9(15)12(16)11(8)14/h4-5,7,17H,3,6H2,1-2H3
InChIKeyYKWHHJYORCNAPQ-UHFFFAOYSA-N
XLogP3.67
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.67
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]ethanamine
CID 107537161
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
N-[[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107922415
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
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)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027
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]-2-methylbutan-1-amine
CID 107537151
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62716626
(2R)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 27261231
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107537425

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 107537171) is N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is YKWHHJYORCNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-3-7(2)17-6-10-18-13(19-20-10)8-4-5-9(15)12(16)11(8)14/h4-5,7,17H,3,6H2,1-2H3.
What are the key properties of N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 346.18 g/mol, XLogP of 3.67, 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-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 107537171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).