1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

C9H12F5N3O2 — CID 104634387

IUPAC1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H12F5N3O2/c1-2-3-18-4-5(15)6-16-7(19-17-6)8(10,11)9(12,13)14/h5H,2-4,15H2,1H3
InChIKeyDEKRSUJUPMUXPD-UHFFFAOYSA-N
MW289.20 g/mol
LogP2.15
Rot. Bonds6

About 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine

1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (PubChem CID 104634387) has the molecular formula C9H12F5N3O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.

Molecular Properties

Compound Name1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
PubChem CID104634387
Molecular FormulaC9H12F5N3O2
Molecular Weight289.20 g/mol
Exact Mass289.08
IUPAC Name1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
SMILESCCCOCC(N)c1noc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C9H12F5N3O2/c1-2-3-18-4-5(15)6-16-7(19-17-6)8(10,11)9(12,13)14/h5H,2-4,15H2,1H3
InChIKeyDEKRSUJUPMUXPD-UHFFFAOYSA-N
XLogP2.15
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine (CID 104634387) is 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine.
What is the SMILES notation for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The canonical SMILES for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is CCCOCC(N)c1noc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
The InChIKey is DEKRSUJUPMUXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3O2/c1-2-3-18-4-5(15)6-16-7(19-17-6)8(10,11)9(12,13)14/h5H,2-4,15H2,1H3.
What are the key properties of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine?
1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine has a molecular weight of 289.20 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine is sourced from PubChem (CID 104634387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).