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

C12H10BrF2N3O — CID 107537138

IUPAC[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
SMILESNC(c1nc(-c2ccc(F)c(F)c2Br)no1)C1CC1
InChIInChI=1S/C12H10BrF2N3O/c13-8-6(3-4-7(14)9(8)15)11-17-12(19-18-11)10(16)5-1-2-5/h3-5,10H,1-2,16H2
InChIKeyHDNYGRDXDUIXQE-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.19
Rot. Bonds3

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

[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine (PubChem CID 107537138) has the molecular formula C12H10BrF2N3O and a molecular weight of 330.13 g/mol. Its IUPAC name is [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
PubChem CID107537138
Molecular FormulaC12H10BrF2N3O
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Name[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
SMILESNC(c1nc(-c2ccc(F)c(F)c2Br)no1)C1CC1
InChIInChI=1S/C12H10BrF2N3O/c13-8-6(3-4-7(14)9(8)15)11-17-12(19-18-11)10(16)5-1-2-5/h3-5,10H,1-2,16H2
InChIKeyHDNYGRDXDUIXQE-UHFFFAOYSA-N
XLogP3.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.19
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

1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 82809079
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027
(1S)-1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107537217
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107537285
3-(2-bromo-3,4-difluorophenyl)-N-cyclopropyl-1,2,4-oxadiazol-5-amine
CID 107539889
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 114329286
cyclohexyl-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 61015748
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
cyclopropyl-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 62696512
[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 113398135

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The IUPAC name of [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine (CID 107537138) is [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine.
What is the SMILES notation for [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The canonical SMILES for [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine is NC(c1nc(-c2ccc(F)c(F)c2Br)no1)C1CC1.
What is the InChIKey of [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The InChIKey is HDNYGRDXDUIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N3O/c13-8-6(3-4-7(14)9(8)15)11-17-12(19-18-11)10(16)5-1-2-5/h3-5,10H,1-2,16H2.
What are the key properties of [3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine has a molecular weight of 330.13 g/mol, XLogP of 3.19, 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)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine is sourced from PubChem (CID 107537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).