diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium

C19H24BFNO+ — CID 59008808

IUPACdiethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium
SMILESCC[N+](C)(CC)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C19H24BFNO/c1-4-22(3,5-2)13-15-7-6-8-17(11-15)20-19-10-9-18(21)12-16(19)14-23-20/h6-12H,4-5,13-14H2,1-3H3/q+1
InChIKeyLNCCEUDTZLJYBJ-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.45
Rot. Bonds5

About diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium

diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium (PubChem CID 59008808) has the molecular formula C19H24BFNO+ and a molecular weight of 312.22 g/mol. Its IUPAC name is diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium
PubChem CID59008808
Molecular FormulaC19H24BFNO+
Molecular Weight312.22 g/mol
Exact Mass312.19
IUPAC Namediethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium
SMILESCC[N+](C)(CC)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C19H24BFNO/c1-4-22(3,5-2)13-15-7-6-8-17(11-15)20-19-10-9-18(21)12-16(19)14-23-20/h6-12H,4-5,13-14H2,1-3H3/q+1
InChIKeyLNCCEUDTZLJYBJ-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium?
The IUPAC name of diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium (CID 59008808) is diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium.
What is the SMILES notation for diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium?
The canonical SMILES for diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium is CC[N+](C)(CC)Cc1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium?
The InChIKey is LNCCEUDTZLJYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFNO/c1-4-22(3,5-2)13-15-7-6-8-17(11-15)20-19-10-9-18(21)12-16(19)14-23-20/h6-12H,4-5,13-14H2,1-3H3/q+1.
What are the key properties of diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium?
diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium has a molecular weight of 312.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium is sourced from PubChem (CID 59008808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).