2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine

C15H16F14N2O5 — CID 159626121

About 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine

2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine (PubChem CID 159626121) has the molecular formula C15H16F14N2O5 and a molecular weight of 570.27 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine.

Molecular Properties

• Compound Name: 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine
• PubChem CID: 159626121
• Molecular Formula: C15H16F14N2O5
• Molecular Weight: 570.27 g/mol
• Exact Mass: 570.08
• IUPAC Name: 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine
• SMILES: C[N+](C)(CCCOC(=O)C(F)(F)C(F)(F)F)CC(=O)[O-].FCN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
• InChI: InChI=1S/C10H14F5NO4.C5H2F9NO/c1-16(2,6-7(17)18)4-3-5-20-8(19)9(11,12)10(13,14)15;6-1-15-2(7,8)4(11,12)16-5(13,14)3(15,9)10/h3-6H2,1-2H3;1H2
• InChIKey: MOMYGOSLFOFTCE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.27
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine?

The IUPAC name of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine (CID 159626121) is 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine.

What is the SMILES notation for 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine?

The canonical SMILES for 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine is C[N+](C)(CCCOC(=O)C(F)(F)C(F)(F)F)CC(=O)[O-].FCN1C(F)(F)C(F)(F)OC(F)(F)C1(F)F.

What is the InChIKey of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine?

The InChIKey is MOMYGOSLFOFTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO4.C5H2F9NO/c1-16(2,6-7(17)18)4-3-5-20-8(19)9(11,12)10(13,14)15;6-1-15-2(7,8)4(11,12)16-5(13,14)3(15,9)10/h3-6H2,1-2H3;1H2.

What are the key properties of 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine?

2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine has a molecular weight of 570.27 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azaniumyl]acetate;2,2,3,3,5,5,6,6-octafluoro-4-(fluoromethyl)morpholine is sourced from PubChem (CID 159626121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).