[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid

C9H11BFNO3 — CID 44717543

IUPAC[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
SMILESCN(C)C(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
InChIKeyPSLVFPXQNCQCCY-UHFFFAOYSA-N
MW211.00 g/mol
LogP-0.79
Rot. Bonds2

About [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid

[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid (PubChem CID 44717543) has the molecular formula C9H11BFNO3 and a molecular weight of 211.00 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
PubChem CID44717543
Molecular FormulaC9H11BFNO3
Molecular Weight211.00 g/mol
Exact Mass211.08
IUPAC Name[3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid
SMILESCN(C)C(=O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
InChIKeyPSLVFPXQNCQCCY-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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Related Compounds

[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
CID 74890396
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164711167
(3-fluoro-5-methylphenyl)boronic acid
CID 19261265
2-[(3-borono-5-fluorobenzoyl)-[3-[(3-borono-5-fluorobenzoyl)amino]propyl]amino]acetic acid
CID 163369841
[3-fluoro-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]boronic acid
CID 134068208
2-[(3-borono-5-fluorobenzoyl)-[[4-[[(3-borono-5-fluorobenzoyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163369806
[3-fluoro-5-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]boronic acid
CID 99738102
3,5-dihydroxy-N,N-dimethylbenzamide
CID 103893165
5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
4-bromo-3-chloro-5-fluoro-N,N-dimethylbenzamide
CID 177301592
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3,5-difluorobenzamide
CID 134039163
[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
CID 160940666

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid?
The IUPAC name of [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid (CID 44717543) is [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid is CN(C)C(=O)c1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid?
The InChIKey is PSLVFPXQNCQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3.
What are the key properties of [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid?
[3-(dimethylcarbamoyl)-5-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 [3-(dimethylcarbamoyl)-5-fluorophenyl]boronic acid is sourced from PubChem (CID 44717543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).