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

C9H11BF2NO4- — CID 53301829

IUPAC[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide
SMILESC[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
InChIInChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1
InChIKeyQINJDAAOPMYOAS-YFKPBYRVSA-N
MW246.00 g/mol
LogP-0.46
Rot. Bonds3

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

[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide (PubChem CID 53301829) has the molecular formula C9H11BF2NO4- and a molecular weight of 246.00 g/mol. Its IUPAC name is [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide
PubChem CID53301829
Molecular FormulaC9H11BF2NO4-
Molecular Weight246.00 g/mol
Exact Mass246.08
IUPAC Name[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide
SMILESC[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
InChIInChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1
InChIKeyQINJDAAOPMYOAS-YFKPBYRVSA-N
XLogP-0.46
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.00
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]boronic acid
CID 53324253
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
2,6-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79253084
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-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
N-[(1R)-1-(4-bromophenyl)ethyl]-2,6-difluorobenzamide
CID 26072462
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162
(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide?
The IUPAC name of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide (CID 53301829) is [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide.
What is the SMILES notation for [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide?
The canonical SMILES for [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide is C[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O.
What is the InChIKey of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide?
The InChIKey is QINJDAAOPMYOAS-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1.
What are the key properties of [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide?
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide has a molecular weight of 246.00 g/mol, XLogP of -0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide is sourced from PubChem (CID 53301829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).