2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H13BF21NO2 — CID 139731486

About 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731486) has the molecular formula C39H13BF21NO2 and a molecular weight of 937.31 g/mol. Its IUPAC name is 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731486
• Molecular Formula: C39H13BF21NO2
• Molecular Weight: 937.31 g/mol
• Exact Mass: 937.07
• IUPAC Name: 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(CF)c1cc[n+](CC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C24BF20.C15H13FNO2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;16-10-14(18)13-6-8-17(9-7-13)11-15(19)12-4-2-1-3-5-12/h;1-9H,10-11H2/q-1;+1
• InChIKey: FLRWOKTUEIVDDB-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 38.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.31
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731486) is 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(CF)c1cc[n+](CC(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is FLRWOKTUEIVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H13FNO2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;16-10-14(18)13-6-8-17(9-7-13)11-15(19)12-4-2-1-3-5-12/h;1-9H,10-11H2/q-1;+1.

What are the key properties of 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 937.31 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-fluoroacetyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).