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

C22H8BF15O2 — CID 139104857

IUPAC1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC/C(OC)=[O+]\[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/C22H8BF15O2/c1-3-4(39-2)40-23(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/h3H2,1-2H3
InChIKeyHUTIMEHOYXAYJL-UHFFFAOYSA-N
MW600.09 g/mol
LogP4.86
Rot. Bonds5

About 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide

1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139104857) has the molecular formula C22H8BF15O2 and a molecular weight of 600.09 g/mol. Its IUPAC name is 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139104857
Molecular FormulaC22H8BF15O2
Molecular Weight600.09 g/mol
Exact Mass600.04
IUPAC Name1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC/C(OC)=[O+]\[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/C22H8BF15O2/c1-3-4(39-2)40-23(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/h3H2,1-2H3
InChIKeyHUTIMEHOYXAYJL-UHFFFAOYSA-N
XLogP4.86
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.09
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139104857) is 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC/C(OC)=[O+]\[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 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is HUTIMEHOYXAYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8BF15O2/c1-3-4(39-2)40-23(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/h3H2,1-2H3.
What are the key properties of 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 600.09 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropylideneoxonio-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139104857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).