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

C9H11BFNO3 — CID 142998845

IUPAC[3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid
SMILESCNC(=O)c1cc(F)c(C)c(B(O)O)c1
InChIInChI=1S/C9H11BFNO3/c1-5-7(10(14)15)3-6(4-8(5)11)9(13)12-2/h3-4,14-15H,1-2H3,(H,12,13)
InChIKeySXQGBOSPMCIEBC-UHFFFAOYSA-N
MW211.00 g/mol
LogP-0.83
Rot. Bonds2

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

[3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid (PubChem CID 142998845) has the molecular formula C9H11BFNO3 and a molecular weight of 211.00 g/mol. Its IUPAC name is [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid
PubChem CID142998845
Molecular FormulaC9H11BFNO3
Molecular Weight211.00 g/mol
Exact Mass211.08
IUPAC Name[3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid
SMILESCNC(=O)c1cc(F)c(C)c(B(O)O)c1
InChIInChI=1S/C9H11BFNO3/c1-5-7(10(14)15)3-6(4-8(5)11)9(13)12-2/h3-4,14-15H,1-2H3,(H,12,13)
InChIKeySXQGBOSPMCIEBC-UHFFFAOYSA-N
XLogP-0.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.00
LogP ≤ 5-0.83
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 [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid (CID 142998845) is [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid is CNC(=O)c1cc(F)c(C)c(B(O)O)c1.
What is the InChIKey of [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid?
The InChIKey is SXQGBOSPMCIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO3/c1-5-7(10(14)15)3-6(4-8(5)11)9(13)12-2/h3-4,14-15H,1-2H3,(H,12,13).
What are the key properties of [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid?
[3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid has a molecular weight of 211.00 g/mol, XLogP of -0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-methyl-5-(methylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 142998845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).