[3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate

C27H32F19NO12Si — CID 168841461

About [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate

[3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 168841461) has the molecular formula C27H32F19NO12Si and a molecular weight of 951.60 g/mol. Its IUPAC name is [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 168841461
• Molecular Formula: C27H32F19NO12Si
• Molecular Weight: 951.60 g/mol
• Exact Mass: 951.14
• IUPAC Name: [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)NCCC[Si](OCC)(OCC)OCC
• InChI: InChI=1S/C27H32F19NO12Si/c1-6-53-60(54-7-2,55-8-3)11-9-10-47-18(50)56-15(12-51-16(48)14(4)5)13-52-17(49)19(28,29)57-24(39,40)25(41,42)59-27(45,46)26(43,44)58-23(37,38)21(32,33)20(30,31)22(34,35)36/h15H,4,6-13H2,1-3,5H3,(H,47,50)
• InChIKey: XQGIYDOEQMNJNJ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 146.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.60
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate (CID 168841461) is [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)NCCC[Si](OCC)(OCC)OCC.

What is the InChIKey of [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate?

The InChIKey is XQGIYDOEQMNJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F19NO12Si/c1-6-53-60(54-7-2,55-8-3)11-9-10-47-18(50)56-15(12-51-16(48)14(4)5)13-52-17(49)19(28,29)57-24(39,40)25(41,42)59-27(45,46)26(43,44)58-23(37,38)21(32,33)20(30,31)22(34,35)36/h15H,4,6-13H2,1-3,5H3,(H,47,50).

What are the key properties of [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate?

[3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 951.60 g/mol, XLogP of 7.62, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetyl]oxy-2-(3-triethoxysilylpropylcarbamoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 168841461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).