tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide

C22H8BF15N- — CID 10886387

IUPACtris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)N2CCCC2)c(F)c1F
InChIInChI=1S/C22H8BF15N/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h1-4H2/q-1
InChIKeyHXAXIUWTXSLAMI-UHFFFAOYSA-N
MW582.10 g/mol
LogP4.84
Rot. Bonds4

About tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide

tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide (PubChem CID 10886387) has the molecular formula C22H8BF15N- and a molecular weight of 582.10 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide
PubChem CID10886387
Molecular FormulaC22H8BF15N-
Molecular Weight582.10 g/mol
Exact Mass582.05
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)N2CCCC2)c(F)c1F
InChIInChI=1S/C22H8BF15N/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h1-4H2/q-1
InChIKeyHXAXIUWTXSLAMI-UHFFFAOYSA-N
XLogP4.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.10
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide (CID 10886387) is tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide 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)N2CCCC2)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide?
The InChIKey is HXAXIUWTXSLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8BF15N/c24-8-5(9(25)15(31)20(36)14(8)30)23(39-3-1-2-4-39,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h1-4H2/q-1.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide?
tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide has a molecular weight of 582.10 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylboranuide is sourced from PubChem (CID 10886387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).