fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H13BF21NO3 — CID 139731307

About fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139731307) has the molecular formula C39H13BF21NO3 and a molecular weight of 953.31 g/mol. Its IUPAC name is fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139731307
• Molecular Formula: C39H13BF21NO3
• Molecular Weight: 953.31 g/mol
• Exact Mass: 953.07
• IUPAC Name: fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;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(C[n+]1ccccc1C(=O)OCF)c1ccccc1
• InChI: InChI=1S/C24BF20.C15H13FNO3/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;16-11-20-15(19)13-8-4-5-9-17(13)10-14(18)12-6-2-1-3-7-12/h;1-9H,10-11H2/q-1;+1
• InChIKey: CTWRQTVERFHAAO-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.31
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139731307) is fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;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(C[n+]1ccccc1C(=O)OCF)c1ccccc1.

What is the InChIKey of fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is CTWRQTVERFHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H13FNO3/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;16-11-20-15(19)13-8-4-5-9-17(13)10-14(18)12-6-2-1-3-7-12/h;1-9H,10-11H2/q-1;+1.

What are the key properties of fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 953.31 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139731307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).