[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid

C9H10BF2NO3 — CID 53324253

IUPAC[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid
SMILESC[C@H](NC(=O)c1c(F)cccc1F)B(O)O
InChIInChI=1S/C9H10BF2NO3/c1-5(10(15)16)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-16H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyQGDLSKBWBZFHDC-YFKPBYRVSA-N
MW228.99 g/mol
LogP0.10
Rot. Bonds3

About [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid

[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid (PubChem CID 53324253) has the molecular formula C9H10BF2NO3 and a molecular weight of 228.99 g/mol. Its IUPAC name is [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid
PubChem CID53324253
Molecular FormulaC9H10BF2NO3
Molecular Weight228.99 g/mol
Exact Mass229.07
IUPAC Name[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid
SMILESC[C@H](NC(=O)c1c(F)cccc1F)B(O)O
InChIInChI=1S/C9H10BF2NO3/c1-5(10(15)16)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-16H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyQGDLSKBWBZFHDC-YFKPBYRVSA-N
XLogP0.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.99
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide
CID 53301829
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
2,6-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79253084
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
CID 114305446
2,6-difluoro-N-(6-methylheptan-2-yl)benzamide
CID 78789460
2,6-difluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61247337
N-(5-chloropentan-2-yl)-2,6-difluorobenzamide
CID 114305791
N-[(1S)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072463
N-[(1R)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072462
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599
5-[(2,6-difluorobenzoyl)amino]hexanoic acid
CID 82854153

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid (CID 53324253) is [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid is C[C@H](NC(=O)c1c(F)cccc1F)B(O)O.
What is the InChIKey of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid?
The InChIKey is QGDLSKBWBZFHDC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BF2NO3/c1-5(10(15)16)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-16H,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid?
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid has a molecular weight of 228.99 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid is sourced from PubChem (CID 53324253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).