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

C13H15BrFN3O — CID 82802644

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-3-11(16)7(2)13-17-12(18-19-13)8-4-5-10(15)9(14)6-8/h4-7,11H,3,16H2,1-2H3
InChIKeyXSUXBPXDSLXYMC-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.48
Rot. Bonds4

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

2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (PubChem CID 82802644) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
PubChem CID82802644
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
SMILESCCC(N)C(C)c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-3-11(16)7(2)13-17-12(18-19-13)8-4-5-10(15)9(14)6-8/h4-7,11H,3,16H2,1-2H3
InChIKeyXSUXBPXDSLXYMC-UHFFFAOYSA-N
XLogP3.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
2-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 63561633
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 82810490
2-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 107504642
[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 82809079
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 82788334
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine (CID 82802644) is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is CCC(N)C(C)c1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
The InChIKey is XSUXBPXDSLXYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-3-11(16)7(2)13-17-12(18-19-13)8-4-5-10(15)9(14)6-8/h4-7,11H,3,16H2,1-2H3.
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine?
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine has a molecular weight of 328.19 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine is sourced from PubChem (CID 82802644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).