N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide

C13H13F15N2O3 — CID 165364255

About N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide

N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide (PubChem CID 165364255) has the molecular formula C13H13F15N2O3 and a molecular weight of 530.23 g/mol. Its IUPAC name is N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide
• PubChem CID: 165364255
• Molecular Formula: C13H13F15N2O3
• Molecular Weight: 530.23 g/mol
• Exact Mass: 530.07
• IUPAC Name: N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide
• SMILES: C[N+](C)([O-])CCCNC(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H13F15N2O3/c1-30(2,32)5-3-4-29-6(31)7(14,15)12(25,26)33-13(27,28)10(20,21)8(16,17)9(18,19)11(22,23)24/h3-5H2,1-2H3,(H,29,31)
• InChIKey: VLBIYENZQLTYEC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 61.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.23
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide?

The IUPAC name of N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide (CID 165364255) is N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide.

What is the SMILES notation for N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide?

The canonical SMILES for N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide is C[N+](C)([O-])CCCNC(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide?

The InChIKey is VLBIYENZQLTYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15N2O3/c1-30(2,32)5-3-4-29-6(31)7(14,15)12(25,26)33-13(27,28)10(20,21)8(16,17)9(18,19)11(22,23)24/h3-5H2,1-2H3,(H,29,31).

What are the key properties of N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide?

N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide has a molecular weight of 530.23 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentoxy)propanoyl]amino]propan-1-amine oxide is sourced from PubChem (CID 165364255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).