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

C20H5BF15- — CID 11040324

IUPACethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[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/C20H5BF15/c1-2-21(3-6(22)12(28)18(34)13(29)7(3)23,4-8(24)14(30)19(35)15(31)9(4)25)5-10(26)16(32)20(36)17(33)11(5)27/h2H2,1H3/q-1
InChIKeyUWBBWAQVUMYDGM-UHFFFAOYSA-N
MW541.04 g/mol
LogP5.26
Rot. Bonds4

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

ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 11040324) has the molecular formula C20H5BF15- and a molecular weight of 541.04 g/mol. Its IUPAC name is ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Nameethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID11040324
Molecular FormulaC20H5BF15-
Molecular Weight541.04 g/mol
Exact Mass541.03
IUPAC Nameethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC[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/C20H5BF15/c1-2-21(3-6(22)12(28)18(34)13(29)7(3)23,4-8(24)14(30)19(35)15(31)9(4)25)5-10(26)16(32)20(36)17(33)11(5)27/h2H2,1H3/q-1
InChIKeyUWBBWAQVUMYDGM-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 55.26
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 ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 11040324) is ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC[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 ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is UWBBWAQVUMYDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5BF15/c1-2-21(3-6(22)12(28)18(34)13(29)7(3)23,4-8(24)14(30)19(35)15(31)9(4)25)5-10(26)16(32)20(36)17(33)11(5)27/h2H2,1H3/q-1.
What are the key properties of ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 541.04 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 11040324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).