[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid

C24H11BF29NO7 — CID 139621637

About [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid

[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid (PubChem CID 139621637) has the molecular formula C24H11BF29NO7 and a molecular weight of 987.11 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
• PubChem CID: 139621637
• Molecular Formula: C24H11BF29NO7
• Molecular Weight: 987.11 g/mol
• Exact Mass: 987.02
• IUPAC Name: [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
• SMILES: C=C(C)C(=O)Nc1cccc(B(O)O)c1C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H11BF29NO7/c1-6(2)10(56)55-8-5-3-4-7(25(57)58)9(8)11(26,16(32,33)34)59-22(49,50)13(29,18(38,39)40)61-24(53,54)15(31,20(44,45)46)62-23(51,52)14(30,19(41,42)43)60-21(47,48)12(27,28)17(35,36)37/h3-5,57-58H,1H2,2H3,(H,55,56)
• InChIKey: QCGLXONEYJCKLI-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 106.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.11
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

The IUPAC name of [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid (CID 139621637) is [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid.

What is the SMILES notation for [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

The canonical SMILES for [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid is C=C(C)C(=O)Nc1cccc(B(O)O)c1C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

The InChIKey is QCGLXONEYJCKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11BF29NO7/c1-6(2)10(56)55-8-5-3-4-7(25(57)58)9(8)11(26,16(32,33)34)59-22(49,50)13(29,18(38,39)40)61-24(53,54)15(31,20(44,45)46)62-23(51,52)14(30,19(41,42)43)60-21(47,48)12(27,28)17(35,36)37/h3-5,57-58H,1H2,2H3,(H,55,56).

What are the key properties of [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

[3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid has a molecular weight of 987.11 g/mol, XLogP of 8.89, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoylamino)-2-[1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid is sourced from PubChem (CID 139621637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).