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

C14H17BrFN3O — CID 107280009

IUPACN-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C14H17BrFN3O/c1-14(2,3)17-7-6-12-18-13(19-20-12)10-5-4-9(16)8-11(10)15/h4-5,8,17H,6-7H2,1-3H3
InChIKeyPZLCZDRAEINGCN-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.57
Rot. Bonds4

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

N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine (PubChem CID 107280009) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
PubChem CID107280009
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC NameN-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCc1nc(-c2ccc(F)cc2Br)no1
InChIInChI=1S/C14H17BrFN3O/c1-14(2,3)17-7-6-12-18-13(19-20-12)10-5-4-9(16)8-11(10)15/h4-5,8,17H,6-7H2,1-3H3
InChIKeyPZLCZDRAEINGCN-UHFFFAOYSA-N
XLogP3.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
N-[2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 115565619
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107280243
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107282915
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 107923497
2-methyl-N-[2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 60837590
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 107280250
(1R)-1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107280124
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 60837895
4-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 107283094
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanamine
CID 107280288

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine (CID 107280009) is N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine is CC(C)(C)NCCc1nc(-c2ccc(F)cc2Br)no1.
What is the InChIKey of N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine?
The InChIKey is PZLCZDRAEINGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-14(2,3)17-7-6-12-18-13(19-20-12)10-5-4-9(16)8-11(10)15/h4-5,8,17H,6-7H2,1-3H3.
What are the key properties of N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine?
N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine has a molecular weight of 342.21 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107280009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).