methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium

C25H19BF15N — CID 23497991

IUPACmethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium
SMILESCC[NH+](CC)CC.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H3BF15.C6H15N/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-4-7(5-2)6-3/h1H3;4-6H2,1-3H3/q-1;/p+1
InChIKeyJRQKRNCCJJEKTQ-UHFFFAOYSA-O
MW629.22 g/mol
LogP4.80
Rot. Bonds6

About methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium

methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium (PubChem CID 23497991) has the molecular formula C25H19BF15N and a molecular weight of 629.22 g/mol. Its IUPAC name is methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium.

Molecular Properties

Compound Namemethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium
PubChem CID23497991
Molecular FormulaC25H19BF15N
Molecular Weight629.22 g/mol
Exact Mass629.14
IUPAC Namemethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium
SMILESCC[NH+](CC)CC.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H3BF15.C6H15N/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-4-7(5-2)6-3/h1H3;4-6H2,1-3H3/q-1;/p+1
InChIKeyJRQKRNCCJJEKTQ-UHFFFAOYSA-O
XLogP4.80
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.22
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium?
The IUPAC name of methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium (CID 23497991) is methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium.
What is the SMILES notation for methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium?
The canonical SMILES for methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium is CC[NH+](CC)CC.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium?
The InChIKey is JRQKRNCCJJEKTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H3BF15.C6H15N/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-4-7(5-2)6-3/h1H3;4-6H2,1-3H3/q-1;/p+1.
What are the key properties of methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium?
methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium has a molecular weight of 629.22 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;triethylazanium is sourced from PubChem (CID 23497991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).