[3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid

C42H9BF70N2O13 — CID 139672685

About [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid

[3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid (PubChem CID 139672685) has the molecular formula C42H9BF70N2O13 and a molecular weight of 2090.21 g/mol. Its IUPAC name is [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
• PubChem CID: 139672685
• Molecular Formula: C42H9BF70N2O13
• Molecular Weight: 2090.21 g/mol
• Exact Mass: 2089.91
• IUPAC Name: [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid
• SMILES: NCC(=O)Nc1ccc(C(F)(OC(F)(F)C(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)C(F)(F)F)c(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)(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)C(F)(F)F
• InChI: InChI=1S/C42H9BF70N2O13/c44-9(21(58,59)60,119-35(98,99)13(50,25(70,71)72)123-39(106,107)17(54,29(82,83)84)127-41(110,111)19(56,31(88,89)90)125-37(102,103)15(52,27(76,77)78)121-33(94,95)11(46,47)23(64,65)66)4-1-2-5(115-6(116)3-114)7(8(4)43(117)118)10(45,22(61,62)63)120-36(100,101)14(51,26(73,74)75)124-40(108,109)18(55,30(85,86)87)128-42(112,113)20(57,32(91,92)93)126-38(104,105)16(53,28(79,80)81)122-34(96,97)12(48,49)24(67,68)69/h1-2,117-118H,3,114H2,(H,115,116)
• InChIKey: VOCIBTIGLTYVBI-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 187.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.21
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

The IUPAC name of [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid (CID 139672685) is [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid.

What is the SMILES notation for [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

The canonical SMILES for [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid is NCC(=O)Nc1ccc(C(F)(OC(F)(F)C(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)C(F)(F)F)c(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)(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)C(F)(F)F.

What is the InChIKey of [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

The InChIKey is VOCIBTIGLTYVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H9BF70N2O13/c44-9(21(58,59)60,119-35(98,99)13(50,25(70,71)72)123-39(106,107)17(54,29(82,83)84)127-41(110,111)19(56,31(88,89)90)125-37(102,103)15(52,27(76,77)78)121-33(94,95)11(46,47)23(64,65)66)4-1-2-5(115-6(116)3-114)7(8(4)43(117)118)10(45,22(61,62)63)120-36(100,101)14(51,26(73,74)75)124-40(108,109)18(55,30(85,86)87)128-42(112,113)20(57,32(91,92)93)126-38(104,105)16(53,28(79,80)81)122-34(96,97)12(48,49)24(67,68)69/h1-2,117-118H,3,114H2,(H,115,116).

What are the key properties of [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid?

[3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid has a molecular weight of 2090.21 g/mol, XLogP of 19.95, 35 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-aminoacetyl)amino]-2,6-bis[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-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]ethyl]phenyl]boronic acid is sourced from PubChem (CID 139672685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).