3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine

C11H8BrF2N3O — CID 107539889

IUPAC3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
SMILESFc1ccc(-c2noc(NC3CC3)n2)c(Br)c1F
InChIInChI=1S/C11H8BrF2N3O/c12-8-6(3-4-7(13)9(8)14)10-16-11(18-17-10)15-5-1-2-5/h3-5H,1-2H2,(H,15,16,17)
InChIKeyXZIBWAOOGGEXPX-UHFFFAOYSA-N
MW316.11 g/mol
LogP3.35
Rot. Bonds3

About 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine

3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine (PubChem CID 107539889) has the molecular formula C11H8BrF2N3O and a molecular weight of 316.11 g/mol. Its IUPAC name is 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
PubChem CID107539889
Molecular FormulaC11H8BrF2N3O
Molecular Weight316.11 g/mol
Exact Mass314.98
IUPAC Name3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
SMILESFc1ccc(-c2noc(NC3CC3)n2)c(Br)c1F
InChIInChI=1S/C11H8BrF2N3O/c12-8-6(3-4-7(13)9(8)14)10-16-11(18-17-10)15-5-1-2-5/h3-5H,1-2H2,(H,15,16,17)
InChIKeyXZIBWAOOGGEXPX-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 53.35
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

[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 107537138
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 107541022
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 79755256
N-cyclopropyl-3-(2-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62595048
N-cyclopropyl-3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-amine
CID 55096100
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine (CID 107539889) is 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine is Fc1ccc(-c2noc(NC3CC3)n2)c(Br)c1F.
What is the InChIKey of 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine?
The InChIKey is XZIBWAOOGGEXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O/c12-8-6(3-4-7(13)9(8)14)10-16-11(18-17-10)15-5-1-2-5/h3-5H,1-2H2,(H,15,16,17).
What are the key properties of 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine?
3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine has a molecular weight of 316.11 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 107539889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).