butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C22H9BF15- — CID 12971131

IUPACbutyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCC[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/C22H9BF15/c1-2-3-4-23(5-8(24)14(30)20(36)15(31)9(5)25,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h2-4H2,1H3/q-1
InChIKeyHNUVKIUGSWSCST-UHFFFAOYSA-N
MW569.10 g/mol
LogP6.04
Rot. Bonds6

About butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 12971131) has the molecular formula C22H9BF15- and a molecular weight of 569.10 g/mol. Its IUPAC name is butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namebutyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID12971131
Molecular FormulaC22H9BF15-
Molecular Weight569.10 g/mol
Exact Mass569.06
IUPAC Namebutyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCC[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/C22H9BF15/c1-2-3-4-23(5-8(24)14(30)20(36)15(31)9(5)25,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h2-4H2,1H3/q-1
InChIKeyHNUVKIUGSWSCST-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 56.04
H-Bond Donors ≤ 50
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 butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 12971131) is butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CCCC[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 butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is HNUVKIUGSWSCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9BF15/c1-2-3-4-23(5-8(24)14(30)20(36)15(31)9(5)25,6-10(26)16(32)21(37)17(33)11(6)27)7-12(28)18(34)22(38)19(35)13(7)29/h2-4H2,1H3/q-1.
What are the key properties of butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 569.10 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 12971131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).