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

C13H15BrFN3O — CID 107923424

IUPAC2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-7(2)10(6-16)13-17-12(18-19-13)9-5-8(15)3-4-11(9)14/h3-5,7,10H,6,16H2,1-2H3
InChIKeyJUIYYDNOPSPKHL-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.34
Rot. Bonds4

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

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 107923424) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID107923424
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C13H15BrFN3O/c1-7(2)10(6-16)13-17-12(18-19-13)9-5-8(15)3-4-11(9)14/h3-5,7,10H,6,16H2,1-2H3
InChIKeyJUIYYDNOPSPKHL-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81273491
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923527
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923470
2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 79719342
(1R)-1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107280124
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 107924519
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 107924502
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 65222625
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107282875

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 107923424) is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)C(CN)c1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is JUIYYDNOPSPKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-7(2)10(6-16)13-17-12(18-19-13)9-5-8(15)3-4-11(9)14/h3-5,7,10H,6,16H2,1-2H3.
What are the key properties of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 107923424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).