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

C20H5BF15O- — CID 139121537

IUPACethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCO[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/C20H5BF15O/c1-2-37-21(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
InChIKeyUMGLFGKLDXXSQO-UHFFFAOYSA-N
MW557.04 g/mol
LogP4.78
Rot. Bonds5

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

ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139121537) has the molecular formula C20H5BF15O- and a molecular weight of 557.04 g/mol. Its IUPAC name is ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Nameethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139121537
Molecular FormulaC20H5BF15O-
Molecular Weight557.04 g/mol
Exact Mass557.02
IUPAC Nameethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCO[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/C20H5BF15O/c1-2-37-21(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
InChIKeyUMGLFGKLDXXSQO-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.04
LogP ≤ 54.78
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 ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139121537) is ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CCO[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 ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is UMGLFGKLDXXSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5BF15O/c1-2-37-21(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 ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 557.04 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139121537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).