[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid

C9H11BFNO3 — CID 44717474

IUPAC[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid
SMILESCN(C)C(=O)c1ccc(B(O)O)cc1F
InChIInChI=1S/C9H11BFNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
InChIKeyKEZPQOGKDGNRHH-UHFFFAOYSA-N
MW211.00 g/mol
LogP-0.79
Rot. Bonds2

About [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid

[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid (PubChem CID 44717474) has the molecular formula C9H11BFNO3 and a molecular weight of 211.00 g/mol. Its IUPAC name is [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid
PubChem CID44717474
Molecular FormulaC9H11BFNO3
Molecular Weight211.00 g/mol
Exact Mass211.08
IUPAC Name[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid
SMILESCN(C)C(=O)c1ccc(B(O)O)cc1F
InChIInChI=1S/C9H11BFNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
InChIKeyKEZPQOGKDGNRHH-UHFFFAOYSA-N
XLogP-0.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.00
LogP ≤ 5-0.79
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 [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid?
The IUPAC name of [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid (CID 44717474) is [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid is CN(C)C(=O)c1ccc(B(O)O)cc1F.
What is the InChIKey of [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid?
The InChIKey is KEZPQOGKDGNRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3.
What are the key properties of [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid?
[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid has a molecular weight of 211.00 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid is sourced from PubChem (CID 44717474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).