1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C13H15ClFN3O2 — CID 104634394

IUPAC1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C13H15ClFN3O2/c1-2-6-19-7-10(16)12-17-13(20-18-12)11-8(14)4-3-5-9(11)15/h3-5,10H,2,6-7,16H2,1H3
InChIKeyNFFIYUKXQYUTHB-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.96
Rot. Bonds6

About 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634394) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634394
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C13H15ClFN3O2/c1-2-6-19-7-10(16)12-17-13(20-18-12)11-8(14)4-3-5-9(11)15/h3-5,10H,2,6-7,16H2,1H3
InChIKeyNFFIYUKXQYUTHB-UHFFFAOYSA-N
XLogP2.96
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634394) is 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(-c2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is NFFIYUKXQYUTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-2-6-19-7-10(16)12-17-13(20-18-12)11-8(14)4-3-5-9(11)15/h3-5,10H,2,6-7,16H2,1H3.
What are the key properties of 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 299.73 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).