tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

C18H25F5N2O3 — CID 156537617

About tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate

tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (PubChem CID 156537617) has the molecular formula C18H25F5N2O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
• PubChem CID: 156537617
• Molecular Formula: C18H25F5N2O3
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.18
• IUPAC Name: tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
• SMILES: C=C(Cc1nc(CCCCCCC(F)(F)C(F)(F)F)no1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25F5N2O3/c1-12(15(26)27-16(2,3)4)11-14-24-13(25-28-14)9-7-5-6-8-10-17(19,20)18(21,22)23/h1,5-11H2,2-4H3
• InChIKey: FBXUBRZUBHJTQK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

The IUPAC name of tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate (CID 156537617) is tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate.

What is the SMILES notation for tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

The canonical SMILES for tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is C=C(Cc1nc(CCCCCCC(F)(F)C(F)(F)F)no1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

The InChIKey is FBXUBRZUBHJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5N2O3/c1-12(15(26)27-16(2,3)4)11-14-24-13(25-28-14)9-7-5-6-8-10-17(19,20)18(21,22)23/h1,5-11H2,2-4H3.

What are the key properties of tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate?

tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate has a molecular weight of 412.40 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 156537617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).