[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid

C13H15BFNO2S — CID 79710128

IUPAC[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccsc1)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C13H15BFNO2S/c1-16(7-10-2-3-19-9-10)8-11-4-12(14(17)18)6-13(15)5-11/h2-6,9,17-18H,7-8H2,1H3
InChIKeyXULFFZZOGSTVIV-UHFFFAOYSA-N
MW279.14 g/mol
LogP1.20
Rot. Bonds5

About [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid

[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid (PubChem CID 79710128) has the molecular formula C13H15BFNO2S and a molecular weight of 279.14 g/mol. Its IUPAC name is [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
PubChem CID79710128
Molecular FormulaC13H15BFNO2S
Molecular Weight279.14 g/mol
Exact Mass279.09
IUPAC Name[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccsc1)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C13H15BFNO2S/c1-16(7-10-2-3-19-9-10)8-11-4-12(14(17)18)6-13(15)5-11/h2-6,9,17-18H,7-8H2,1H3
InChIKeyXULFFZZOGSTVIV-UHFFFAOYSA-N
XLogP1.20
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
CID 79699986
3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79710306
[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
CID 79710210
[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
CID 79710646
[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
CID 79710580
[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
CID 79710285
6-[methyl(thiophen-3-ylmethyl)amino]hexan-1-ol
CID 103737759
[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid
CID 82961102
3-fluoro-N-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 106530794
N-[[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methyl]ethanamine
CID 62421924
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid (CID 79710128) is [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid is CN(Cc1ccsc1)Cc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is XULFFZZOGSTVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO2S/c1-16(7-10-2-3-19-9-10)8-11-4-12(14(17)18)6-13(15)5-11/h2-6,9,17-18H,7-8H2,1H3.
What are the key properties of [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 279.14 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79710128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).