[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid

C16H19BFNO2 — CID 62984689

IUPAC[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
SMILESCC(c1ccccc1F)N(C)Cc1ccccc1B(O)O
InChIInChI=1S/C16H19BFNO2/c1-12(14-8-4-6-10-16(14)18)19(2)11-13-7-3-5-9-15(13)17(20)21/h3-10,12,20-21H,11H2,1-2H3
InChIKeyZVDMEAVWMCCCQS-UHFFFAOYSA-N
MW287.14 g/mol
LogP1.70
Rot. Bonds5

About [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid

[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid (PubChem CID 62984689) has the molecular formula C16H19BFNO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
PubChem CID62984689
Molecular FormulaC16H19BFNO2
Molecular Weight287.14 g/mol
Exact Mass287.15
IUPAC Name[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid
SMILESCC(c1ccccc1F)N(C)Cc1ccccc1B(O)O
InChIInChI=1S/C16H19BFNO2/c1-12(14-8-4-6-10-16(14)18)19(2)11-13-7-3-5-9-15(13)17(20)21/h3-10,12,20-21H,11H2,1-2H3
InChIKeyZVDMEAVWMCCCQS-UHFFFAOYSA-N
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
CID 11369216
1-(2-fluorophenyl)-N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]ethanamine
CID 62985620
4-amino-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenol
CID 62978067
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzenecarboximidamide
CID 62979001
4-fluoro-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62980353
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 107878398
1-[1-(2-fluorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980625
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 63457680
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
1-[1-(2-fluorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 55139894
4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzonitrile
CID 60964750
N-[(5-bromofuran-2-yl)methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 78897575

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid (CID 62984689) is [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid is CC(c1ccccc1F)N(C)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
The InChIKey is ZVDMEAVWMCCCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO2/c1-12(14-8-4-6-10-16(14)18)19(2)11-13-7-3-5-9-15(13)17(20)21/h3-10,12,20-21H,11H2,1-2H3.
What are the key properties of [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid?
[2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid has a molecular weight of 287.14 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 62984689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).