1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid

C18H14BF5NO3+ — CID 174657153

IUPAC1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)c(F)c(F)c(F)c1F.c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C12H12N.C6H2BF5O3/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h1-10H,11H2;13-14H/q+1;
InChIKeyGALCQMBHDGLRTE-UHFFFAOYSA-N
MW398.12 g/mol
LogP2.75
Rot. Bonds4

About 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid

1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid (PubChem CID 174657153) has the molecular formula C18H14BF5NO3+ and a molecular weight of 398.12 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid.

Molecular Properties

Compound Name1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid
PubChem CID174657153
Molecular FormulaC18H14BF5NO3+
Molecular Weight398.12 g/mol
Exact Mass398.10
IUPAC Name1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid
SMILESOB(O)Oc1c(F)c(F)c(F)c(F)c1F.c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C12H12N.C6H2BF5O3/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h1-10H,11H2;13-14H/q+1;
InChIKeyGALCQMBHDGLRTE-UHFFFAOYSA-N
XLogP2.75
TPSA53.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The IUPAC name of 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid (CID 174657153) is 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid.
What is the SMILES notation for 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The canonical SMILES for 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid is OB(O)Oc1c(F)c(F)c(F)c(F)c1F.c1ccc(C[n+]2ccccc2)cc1.
What is the InChIKey of 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid?
The InChIKey is GALCQMBHDGLRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N.C6H2BF5O3/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h1-10H,11H2;13-14H/q+1;.
What are the key properties of 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid?
1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid has a molecular weight of 398.12 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium;(2,3,4,5,6-pentafluorophenoxy)boronic acid is sourced from PubChem (CID 174657153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).