[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid

C12H19BFNO2 — CID 79710876

IUPAC[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
SMILESCCC(C)N(C)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C12H19BFNO2/c1-4-9(2)15(3)8-10-5-11(13(16)17)7-12(14)6-10/h5-7,9,16-17H,4,8H2,1-3H3
InChIKeyXIQQRRYCXAFGLM-UHFFFAOYSA-N
MW239.10 g/mol
LogP0.74
Rot. Bonds5

About [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid

[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid (PubChem CID 79710876) has the molecular formula C12H19BFNO2 and a molecular weight of 239.10 g/mol. Its IUPAC name is [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
PubChem CID79710876
Molecular FormulaC12H19BFNO2
Molecular Weight239.10 g/mol
Exact Mass239.15
IUPAC Name[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
SMILESCCC(C)N(C)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C12H19BFNO2/c1-4-9(2)15(3)8-10-5-11(13(16)17)7-12(14)6-10/h5-7,9,16-17H,4,8H2,1-3H3
InChIKeyXIQQRRYCXAFGLM-UHFFFAOYSA-N
XLogP0.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 50.74
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-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid (CID 79710876) is [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid is CCC(C)N(C)Cc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid?
The InChIKey is XIQQRRYCXAFGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BFNO2/c1-4-9(2)15(3)8-10-5-11(13(16)17)7-12(14)6-10/h5-7,9,16-17H,4,8H2,1-3H3.
What are the key properties of [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid?
[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid has a molecular weight of 239.10 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 79710876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).