[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid

C10H12BF4NO2 — CID 54970873

IUPAC[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccc(F)cc1B(O)O)CC(F)(F)F
InChIInChI=1S/C10H12BF4NO2/c1-16(6-10(13,14)15)5-7-2-3-8(12)4-9(7)11(17)18/h2-4,17-18H,5-6H2,1H3
InChIKeyJAHRJMRVVQLQGC-UHFFFAOYSA-N
MW265.01 g/mol
LogP0.50
Rot. Bonds4

About [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid

[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid (PubChem CID 54970873) has the molecular formula C10H12BF4NO2 and a molecular weight of 265.01 g/mol. Its IUPAC name is [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid
PubChem CID54970873
Molecular FormulaC10H12BF4NO2
Molecular Weight265.01 g/mol
Exact Mass265.09
IUPAC Name[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccc(F)cc1B(O)O)CC(F)(F)F
InChIInChI=1S/C10H12BF4NO2/c1-16(6-10(13,14)15)5-7-2-3-8(12)4-9(7)11(17)18/h2-4,17-18H,5-6H2,1H3
InChIKeyJAHRJMRVVQLQGC-UHFFFAOYSA-N
XLogP0.50
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.01
LogP ≤ 50.50
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-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid
CID 53216526
2,2,2-trifluoro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 115257984
[2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 63681815
2-[[(2,5-difluorophenyl)methyl-methylamino]methyl]-2-methylpropane-1,3-diol
CID 84590802
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
N-[[4-fluoro-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107454402
[(2,4-difluorophenyl)methyl-methylamino]methanol
CID 115229150
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]acetic acid
CID 115462619
5-methoxy-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 113305265
[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55265948

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid (CID 54970873) is [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid is CN(Cc1ccc(F)cc1B(O)O)CC(F)(F)F.
What is the InChIKey of [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is JAHRJMRVVQLQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF4NO2/c1-16(6-10(13,14)15)5-7-2-3-8(12)4-9(7)11(17)18/h2-4,17-18H,5-6H2,1H3.
What are the key properties of [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid?
[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 265.01 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 54970873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).