(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine

C15H21F3N2O2S — CID 155231093

About (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine

(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine (PubChem CID 155231093) has the molecular formula C15H21F3N2O2S and a molecular weight of 350.41 g/mol. Its IUPAC name is (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine.

Molecular Properties

• Compound Name: (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine
• PubChem CID: 155231093
• Molecular Formula: C15H21F3N2O2S
• Molecular Weight: 350.41 g/mol
• Exact Mass: 350.13
• IUPAC Name: (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine
• SMILES: CCO/N=C(\C)c1oc(SCCC(F)=C(F)F)nc1C(C)(C)C
• InChI: InChI=1S/C15H21F3N2O2S/c1-6-21-20-9(2)11-12(15(3,4)5)19-14(22-11)23-8-7-10(16)13(17)18/h6-8H2,1-5H3/b20-9+
• InChIKey: FBJVZYJZRXRGGG-AWQFTUOYSA-N
• XLogP: 5.29
• TPSA: 47.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.41
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine?

The IUPAC name of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine (CID 155231093) is (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine.

What is the SMILES notation for (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine?

The canonical SMILES for (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine is CCO/N=C(\C)c1oc(SCCC(F)=C(F)F)nc1C(C)(C)C.

What is the InChIKey of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine?

The InChIKey is FBJVZYJZRXRGGG-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2S/c1-6-21-20-9(2)11-12(15(3,4)5)19-14(22-11)23-8-7-10(16)13(17)18/h6-8H2,1-5H3/b20-9+.

What are the key properties of (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine?

(E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine has a molecular weight of 350.41 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-tert-butyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxyethanimine is sourced from PubChem (CID 155231093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).