[5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid

C20H10BF22NO3 — CID 139621761

About [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid

[5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid (PubChem CID 139621761) has the molecular formula C20H10BF22NO3 and a molecular weight of 741.07 g/mol. Its IUPAC name is [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid
• PubChem CID: 139621761
• Molecular Formula: C20H10BF22NO3
• Molecular Weight: 741.07 g/mol
• Exact Mass: 741.04
• IUPAC Name: [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid
• SMILES: C=C(C)C(=O)Nc1cc(B(O)O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H10BF22NO3/c1-5(2)10(45)44-9-4-8(21(46)47)6(11(22,23)13(26,27)15(30,31)17(34,35)19(38,39)40)3-7(9)12(24,25)14(28,29)16(32,33)18(36,37)20(41,42)43/h3-4,46-47H,1H2,2H3,(H,44,45)
• InChIKey: OKTIPRXWYSMTLR-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.07
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid?

The IUPAC name of [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid (CID 139621761) is [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid.

What is the SMILES notation for [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid?

The canonical SMILES for [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid is C=C(C)C(=O)Nc1cc(B(O)O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid?

The InChIKey is OKTIPRXWYSMTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BF22NO3/c1-5(2)10(45)44-9-4-8(21(46)47)6(11(22,23)13(26,27)15(30,31)17(34,35)19(38,39)40)3-7(9)12(24,25)14(28,29)16(32,33)18(36,37)20(41,42)43/h3-4,46-47H,1H2,2H3,(H,44,45).

What are the key properties of [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid?

[5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid has a molecular weight of 741.07 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methylprop-2-enoylamino)-2,4-bis(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]boronic acid is sourced from PubChem (CID 139621761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).