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

C14H17BrFN3O — CID 115430625

IUPAC2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C14H17BrFN3O/c1-3-14(4-2,8-17)13-18-12(19-20-13)9-5-10(15)7-11(16)6-9/h5-7H,3-4,8,17H2,1-2H3
InChIKeyOBGZSWRKHGXPCQ-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.65
Rot. Bonds5

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

2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (PubChem CID 115430625) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
PubChem CID115430625
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C14H17BrFN3O/c1-3-14(4-2,8-17)13-18-12(19-20-13)9-5-10(15)7-11(16)6-9/h5-7H,3-4,8,17H2,1-2H3
InChIKeyOBGZSWRKHGXPCQ-UHFFFAOYSA-N
XLogP3.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430523
3-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79803472
2-ethyl-2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430636
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
(1R)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899548
2-ethyl-2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 113308674
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145026
2-ethyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430528
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 66423316
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 114329402
3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 66424308
2-ethyl-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430648

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The IUPAC name of 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (CID 115430625) is 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.
What is the SMILES notation for 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The canonical SMILES for 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is CCC(CC)(CN)c1nc(-c2cc(F)cc(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The InChIKey is OBGZSWRKHGXPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-3-14(4-2,8-17)13-18-12(19-20-13)9-5-10(15)7-11(16)6-9/h5-7H,3-4,8,17H2,1-2H3.
What are the key properties of 2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
2-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine has a molecular weight of 342.21 g/mol, XLogP of 3.65, 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-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is sourced from PubChem (CID 115430625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).