[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid

C15H19BFNO2S — CID 79489167

IUPAC[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(Cc1cccs1)N(C)Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C15H19BFNO2S/c1-11(8-13-4-3-7-21-13)18(2)10-12-5-6-15(17)14(9-12)16(19)20/h3-7,9,11,19-20H,8,10H2,1-2H3
InChIKeyGRRHXYWYJWIYLI-UHFFFAOYSA-N
MW307.20 g/mol
LogP1.63
Rot. Bonds6

About [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid

[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 79489167) has the molecular formula C15H19BFNO2S and a molecular weight of 307.20 g/mol. Its IUPAC name is [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID79489167
Molecular FormulaC15H19BFNO2S
Molecular Weight307.20 g/mol
Exact Mass307.12
IUPAC Name[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(Cc1cccs1)N(C)Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C15H19BFNO2S/c1-11(8-13-4-3-7-21-13)18(2)10-12-5-6-15(17)14(9-12)16(19)20/h3-7,9,11,19-20H,8,10H2,1-2H3
InChIKeyGRRHXYWYJWIYLI-UHFFFAOYSA-N
XLogP1.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.63
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

[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79486657
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
CID 79477781
N-[(3-bromo-5-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79707012
N-[(3-bromophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79485743
[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid
CID 55009091
1-[methyl(1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 79485730
5-chloro-2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]aniline
CID 79476388
N'-methyl-N'-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79470909
N-methyl-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]pyridin-2-amine
CID 79486431
N-methyl-N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 79491740
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815
2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62569823

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid (CID 79489167) is [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid is CC(Cc1cccs1)N(C)Cc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is GRRHXYWYJWIYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO2S/c1-11(8-13-4-3-7-21-13)18(2)10-12-5-6-15(17)14(9-12)16(19)20/h3-7,9,11,19-20H,8,10H2,1-2H3.
What are the key properties of [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 307.20 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79489167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).