[difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium

C19HF30N2O2+ — CID 155668519

About [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium

[difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium (PubChem CID 155668519) has the molecular formula C19HF30N2O2+ and a molecular weight of 859.17 g/mol. Its IUPAC name is [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium.

Molecular Properties

• Compound Name: [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium
• PubChem CID: 155668519
• Molecular Formula: C19HF30N2O2+
• Molecular Weight: 859.17 g/mol
• Exact Mass: 858.96
• IUPAC Name: [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium
• SMILES: O=C(N[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C19F30N2O2/c20-2-1(3(21)5(23)6(24)4(2)22)9(52)50-51(17(42,43)44,18(45,46)47)19(48,49)53-8(26)7(25)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)41/p+1
• InChIKey: XOYUDGYDKMJFGO-UHFFFAOYSA-O
• XLogP: 9.93
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.17
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium?

The IUPAC name of [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium (CID 155668519) is [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium.

What is the SMILES notation for [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium?

The canonical SMILES for [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium is O=C(N[N+](C(F)(F)F)(C(F)(F)F)C(F)(F)OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium?

The InChIKey is XOYUDGYDKMJFGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19F30N2O2/c20-2-1(3(21)5(23)6(24)4(2)22)9(52)50-51(17(42,43)44,18(45,46)47)19(48,49)53-8(26)7(25)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)41/p+1.

What are the key properties of [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium?

[difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium has a molecular weight of 859.17 g/mol, XLogP of 9.93, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)methyl]-[(2,3,4,5,6-pentafluorobenzoyl)amino]-bis(trifluoromethyl)azanium is sourced from PubChem (CID 155668519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).