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

C13H15BrFN3O — CID 82810490

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-3-16-7-8(2)13-17-12(18-19-13)9-4-5-11(15)10(14)6-9/h4-6,8,16H,3,7H2,1-2H3
InChIKeyZECIPBWIAIJKSF-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.35
Rot. Bonds5

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

2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine (PubChem CID 82810490) 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]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
PubChem CID82810490
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-3-16-7-8(2)13-17-12(18-19-13)9-4-5-11(15)10(14)6-9/h4-6,8,16H,3,7H2,1-2H3
InChIKeyZECIPBWIAIJKSF-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 107916283
N-ethyl-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62851902
3-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 82797957
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 82802644
3-(3-bromo-4-fluorophenyl)-5-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 82788334
[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 82809079
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
3-(3-bromo-4-fluorophenyl)-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 82801885
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348439
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine (CID 82810490) is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine is CCNCC(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]-N-ethylpropan-1-amine?
The InChIKey is ZECIPBWIAIJKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-3-16-7-8(2)13-17-12(18-19-13)9-4-5-11(15)10(14)6-9/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.35, 5 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]-N-ethylpropan-1-amine is sourced from PubChem (CID 82810490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).