[3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid

C16H19BFNO2 — CID 65487842

IUPAC[3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
SMILESCN(CCc1ccccc1)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C16H19BFNO2/c1-19(10-9-13-5-3-2-4-6-13)12-14-7-8-15(17(20)21)11-16(14)18/h2-8,11,20-21H,9-10,12H2,1H3
InChIKeyAXEPSDDNGSJXHG-UHFFFAOYSA-N
MW287.14 g/mol
LogP1.18
Rot. Bonds6

About [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid

[3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid (PubChem CID 65487842) has the molecular formula C16H19BFNO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
PubChem CID65487842
Molecular FormulaC16H19BFNO2
Molecular Weight287.14 g/mol
Exact Mass287.15
IUPAC Name[3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
SMILESCN(CCc1ccccc1)Cc1ccc(B(O)O)cc1F
InChIInChI=1S/C16H19BFNO2/c1-19(10-9-13-5-3-2-4-6-13)12-14-7-8-15(17(20)21)11-16(14)18/h2-8,11,20-21H,9-10,12H2,1H3
InChIKeyAXEPSDDNGSJXHG-UHFFFAOYSA-N
XLogP1.18
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid (CID 65487842) is [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid is CN(CCc1ccccc1)Cc1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is AXEPSDDNGSJXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO2/c1-19(10-9-13-5-3-2-4-6-13)12-14-7-8-15(17(20)21)11-16(14)18/h2-8,11,20-21H,9-10,12H2,1H3.
What are the key properties of [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid?
[3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 287.14 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 65487842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).