[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid

C11H15BFNO3 — CID 44717479

IUPAC[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid
SMILESCC(C)(C)NC(=O)c1ccc(F)c(B(O)O)c1
InChIInChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)7-4-5-9(13)8(6-7)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKeyKKSGPXWRHLBCCW-UHFFFAOYSA-N
MW239.06 g/mol
LogP0.03
Rot. Bonds2

About [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid

[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid (PubChem CID 44717479) has the molecular formula C11H15BFNO3 and a molecular weight of 239.06 g/mol. Its IUPAC name is [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid
PubChem CID44717479
Molecular FormulaC11H15BFNO3
Molecular Weight239.06 g/mol
Exact Mass239.11
IUPAC Name[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid
SMILESCC(C)(C)NC(=O)c1ccc(F)c(B(O)O)c1
InChIInChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)7-4-5-9(13)8(6-7)12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKeyKKSGPXWRHLBCCW-UHFFFAOYSA-N
XLogP0.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 50.03
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

4-N-tert-butyl-1-N-(3,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 48846340
4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107027425
3-amino-N-tert-butyl-4-methylbenzamide
CID 12607979
N-tert-butyl-4-(125I)iodo(125I)benzamide
CID 177457231
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
N-tert-butyl-4-[(4-chloro-2-fluorophenyl)sulfonylamino]benzamide
CID 24663149
3-(tert-butylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372366
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 103895529
3-bromo-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 103944773
N-tert-butyldibenzo-p-dioxin-2-carboxamide
CID 101091917

Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid?
The IUPAC name of [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid (CID 44717479) is [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid is CC(C)(C)NC(=O)c1ccc(F)c(B(O)O)c1.
What is the InChIKey of [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid?
The InChIKey is KKSGPXWRHLBCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO3/c1-11(2,3)14-10(15)7-4-5-9(13)8(6-7)12(16)17/h4-6,16-17H,1-3H3,(H,14,15).
What are the key properties of [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid?
[5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid has a molecular weight of 239.06 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylcarbamoyl)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 44717479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).