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

C14H17BrFN3O — CID 107282889

IUPAC2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C14H17BrFN3O/c1-4-12(17-3)8(2)14-18-13(19-20-14)10-6-5-9(16)7-11(10)15/h5-8,12,17H,4H2,1-3H3
InChIKeyFJAALOOUBPRTIX-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.74
Rot. Bonds5

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

2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (PubChem CID 107282889) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
PubChem CID107282889
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C14H17BrFN3O/c1-4-12(17-3)8(2)14-18-13(19-20-14)10-6-5-9(16)7-11(10)15/h5-8,12,17H,4H2,1-3H3
InChIKeyFJAALOOUBPRTIX-UHFFFAOYSA-N
XLogP3.74
TPSA50.95 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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 63559733
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
CID 107915847
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 107282878
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107282875
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107282863
(1R)-1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107280124
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107282915
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923527

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The IUPAC name of 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (CID 107282889) is 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.
What is the SMILES notation for 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The canonical SMILES for 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is CCC(NC)C(C)c1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The InChIKey is FJAALOOUBPRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-4-12(17-3)8(2)14-18-13(19-20-14)10-6-5-9(16)7-11(10)15/h5-8,12,17H,4H2,1-3H3.
What are the key properties of 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine has a molecular weight of 342.21 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is sourced from PubChem (CID 107282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).