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

C17H20BFNO+ — CID 59008763

IUPAC[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C17H20BFNO/c1-20(2,3)11-13-5-4-6-15(9-13)18-17-8-7-16(19)10-14(17)12-21-18/h4-10H,11-12H2,1-3H3/q+1
InChIKeyCCTUZXCEVZYKEN-UHFFFAOYSA-N
MW284.16 g/mol
LogP1.67
Rot. Bonds3

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

[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium (PubChem CID 59008763) has the molecular formula C17H20BFNO+ and a molecular weight of 284.16 g/mol. Its IUPAC name is [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium
PubChem CID59008763
Molecular FormulaC17H20BFNO+
Molecular Weight284.16 g/mol
Exact Mass284.16
IUPAC Name[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1cccc(B2OCc3cc(F)ccc32)c1
InChIInChI=1S/C17H20BFNO/c1-20(2,3)11-13-5-4-6-15(9-13)18-17-8-7-16(19)10-14(17)12-21-18/h4-10H,11-12H2,1-3H3/q+1
InChIKeyCCTUZXCEVZYKEN-UHFFFAOYSA-N
XLogP1.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 51.67
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 [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium?
The IUPAC name of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium (CID 59008763) is [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium.
What is the SMILES notation for [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium?
The canonical SMILES for [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium is C[N+](C)(C)Cc1cccc(B2OCc3cc(F)ccc32)c1.
What is the InChIKey of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium?
The InChIKey is CCTUZXCEVZYKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BFNO/c1-20(2,3)11-13-5-4-6-15(9-13)18-17-8-7-16(19)10-14(17)12-21-18/h4-10H,11-12H2,1-3H3/q+1.
What are the key properties of [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium?
[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium has a molecular weight of 284.16 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl-trimethylazanium is sourced from PubChem (CID 59008763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).