1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine

C13H14BrF2N3O2 — CID 104634574

IUPAC1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(-c2c(F)cc(Br)cc2F)n1
InChIInChI=1S/C13H14BrF2N3O2/c1-6(2)20-5-10(17)12-18-13(21-19-12)11-8(15)3-7(14)4-9(11)16/h3-4,6,10H,5,17H2,1-2H3
InChIKeyJIFKLGPPWRBCTG-UHFFFAOYSA-N
MW362.17 g/mol
LogP3.20
Rot. Bonds5

About 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine

1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (PubChem CID 104634574) has the molecular formula C13H14BrF2N3O2 and a molecular weight of 362.17 g/mol. Its IUPAC name is 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
PubChem CID104634574
Molecular FormulaC13H14BrF2N3O2
Molecular Weight362.17 g/mol
Exact Mass361.02
IUPAC Name1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCC(N)c1noc(-c2c(F)cc(Br)cc2F)n1
InChIInChI=1S/C13H14BrF2N3O2/c1-6(2)20-5-10(17)12-18-13(21-19-12)11-8(15)3-7(14)4-9(11)16/h3-4,6,10H,5,17H2,1-2H3
InChIKeyJIFKLGPPWRBCTG-UHFFFAOYSA-N
XLogP3.20
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine with MolForge

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Related Compounds

1-[5-(3-bromo-5-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 107940732
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634511
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634751
1-[5-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634800
2-methoxy-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633749
1-[5-(4-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634789
1-[5-(2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634810
2-ethoxy-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634109
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634608
1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096353
1-[5-(5-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634804
5-(4-bromo-2,6-difluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095497

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The IUPAC name of 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine (CID 104634574) is 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The canonical SMILES for 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is CC(C)OCC(N)c1noc(-c2c(F)cc(Br)cc2F)n1.
What is the InChIKey of 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
The InChIKey is JIFKLGPPWRBCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3O2/c1-6(2)20-5-10(17)12-18-13(21-19-12)11-8(15)3-7(14)4-9(11)16/h3-4,6,10H,5,17H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine?
1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine has a molecular weight of 362.17 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104634574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).