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

C11H11BrFN3O — CID 82809468

IUPAC2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCNCCc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C11H11BrFN3O/c1-14-5-4-10-15-11(16-17-10)7-2-3-9(13)8(12)6-7/h2-3,6,14H,4-5H2,1H3
InChIKeyWFVQVLLPJXKIKV-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.40
Rot. Bonds4

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

2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine (PubChem CID 82809468) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
PubChem CID82809468
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCNCCc1nc(-c2ccc(F)c(Br)c2)no1
InChIInChI=1S/C11H11BrFN3O/c1-14-5-4-10-15-11(16-17-10)7-2-3-9(13)8(12)6-7/h2-3,6,14H,4-5H2,1H3
InChIKeyWFVQVLLPJXKIKV-UHFFFAOYSA-N
XLogP2.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106526372
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104880887
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967992
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 82802317
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
N-[2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 115565619
1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 82788176

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine (CID 82809468) is 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine is CNCCc1nc(-c2ccc(F)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The InChIKey is WFVQVLLPJXKIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-14-5-4-10-15-11(16-17-10)7-2-3-9(13)8(12)6-7/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine has a molecular weight of 300.13 g/mol, XLogP of 2.40, 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]-N-methylethanamine is sourced from PubChem (CID 82809468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).