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

C13H14BrF2N3O — CID 107537285

IUPAC4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCCN)c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C13H14BrF2N3O/c1-7(3-2-6-17)13-18-12(19-20-13)8-4-5-9(15)11(16)10(8)14/h4-5,7H,2-3,6,17H2,1H3
InChIKeyVYOBICXPTRQLPD-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.62
Rot. Bonds5

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

4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 107537285) has the molecular formula C13H14BrF2N3O and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID107537285
Molecular FormulaC13H14BrF2N3O
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCCN)c1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C13H14BrF2N3O/c1-7(3-2-6-17)13-18-12(19-20-13)8-4-5-9(15)11(16)10(8)14/h4-5,7H,2-3,6,17H2,1H3
InChIKeyVYOBICXPTRQLPD-UHFFFAOYSA-N
XLogP3.62
TPSA64.94 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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107537233
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
(1S)-1-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107537217
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685789
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
[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]ethanamine
CID 107537161
3-(2-bromo-3,4-difluorophenyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 107539888
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685787
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 107537285) is 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CC(CCCN)c1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is VYOBICXPTRQLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O/c1-7(3-2-6-17)13-18-12(19-20-13)8-4-5-9(15)11(16)10(8)14/h4-5,7H,2-3,6,17H2,1H3.
What are the key properties of 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 346.18 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 107537285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).