[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid

C11H15BFNO3 — CID 164647260

IUPAC[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid
SMILESCC(C)CC(=O)Nc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C11H15BFNO3/c1-7(2)5-11(15)14-8-3-4-10(13)9(6-8)12(16)17/h3-4,6-7,16-17H,5H2,1-2H3,(H,14,15)
InChIKeyKYYCLLVHYJAYJE-UHFFFAOYSA-N
MW239.06 g/mol
LogP0.49
Rot. Bonds4

About [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid

[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid (PubChem CID 164647260) has the molecular formula C11H15BFNO3 and a molecular weight of 239.06 g/mol. Its IUPAC name is [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid
PubChem CID164647260
Molecular FormulaC11H15BFNO3
Molecular Weight239.06 g/mol
Exact Mass239.11
IUPAC Name[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid
SMILESCC(C)CC(=O)Nc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C11H15BFNO3/c1-7(2)5-11(15)14-8-3-4-10(13)9(6-8)12(16)17/h3-4,6-7,16-17H,5H2,1-2H3,(H,14,15)
InChIKeyKYYCLLVHYJAYJE-UHFFFAOYSA-N
XLogP0.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 50.49
H-Bond Donors ≤ 53
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 [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid (CID 164647260) is [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid is CC(C)CC(=O)Nc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid?
The InChIKey is KYYCLLVHYJAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO3/c1-7(2)5-11(15)14-8-3-4-10(13)9(6-8)12(16)17/h3-4,6-7,16-17H,5H2,1-2H3,(H,14,15).
What are the key properties of [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid?
[2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid has a molecular weight of 239.06 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methylbutanoylamino)phenyl]boronic acid is sourced from PubChem (CID 164647260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).