3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium

C14H15F16N2O2+ — CID 159941703

About 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium

3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium (PubChem CID 159941703) has the molecular formula C14H15F16N2O2+ and a molecular weight of 547.25 g/mol. Its IUPAC name is 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium
• PubChem CID: 159941703
• Molecular Formula: C14H15F16N2O2+
• Molecular Weight: 547.25 g/mol
• Exact Mass: 547.09
• IUPAC Name: 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCON(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H15F16N2O2/c1-32(2,3)5-4-6-34-31(30)7(33)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-6H2,1-3H3/q+1
• InChIKey: JXPHNDHAVRJHCM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.25
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium?

The IUPAC name of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium (CID 159941703) is 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium.

What is the SMILES notation for 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium?

The canonical SMILES for 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium is C[N+](C)(C)CCCON(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium?

The InChIKey is JXPHNDHAVRJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F16N2O2/c1-32(2,3)5-4-6-34-31(30)7(33)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h4-6H2,1-3H3/q+1.

What are the key properties of 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium?

3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium has a molecular weight of 547.25 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[fluoro(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]oxypropyl-trimethylazanium is sourced from PubChem (CID 159941703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).