(4-butoxycarbonyl-3-fluorophenyl)boronic acid

C11H14BFO4 — CID 156777150

IUPAC(4-butoxycarbonyl-3-fluorophenyl)boronic acid
SMILESCCCCOC(=O)c1ccc(B(O)O)cc1F
InChIInChI=1S/C11H14BFO4/c1-2-3-6-17-11(14)9-5-4-8(12(15)16)7-10(9)13/h4-5,7,15-16H,2-3,6H2,1H3
InChIKeyKQEGXYWGLPLIDN-UHFFFAOYSA-N
MW240.04 g/mol
LogP0.46
Rot. Bonds5

About (4-butoxycarbonyl-3-fluorophenyl)boronic acid

(4-butoxycarbonyl-3-fluorophenyl)boronic acid (PubChem CID 156777150) has the molecular formula C11H14BFO4 and a molecular weight of 240.04 g/mol. Its IUPAC name is (4-butoxycarbonyl-3-fluorophenyl)boronic acid.

Molecular Properties

Compound Name(4-butoxycarbonyl-3-fluorophenyl)boronic acid
PubChem CID156777150
Molecular FormulaC11H14BFO4
Molecular Weight240.04 g/mol
Exact Mass240.10
IUPAC Name(4-butoxycarbonyl-3-fluorophenyl)boronic acid
SMILESCCCCOC(=O)c1ccc(B(O)O)cc1F
InChIInChI=1S/C11H14BFO4/c1-2-3-6-17-11(14)9-5-4-8(12(15)16)7-10(9)13/h4-5,7,15-16H,2-3,6H2,1H3
InChIKeyKQEGXYWGLPLIDN-UHFFFAOYSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

icosyl 2,4-difluorobenzoate
CID 91723271
nonyl 4-amino-2-fluorobenzoate
CID 63450769
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
tridecyl 2-fluorobenzoate
CID 579690
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283
dibutyl benzene-1,2-dicarboxylate
CID 69108201
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
butyl 2-amino-3-fluorobenzoate
CID 80502132
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonyl-3-fluorophenyl)boronic acid?
The IUPAC name of (4-butoxycarbonyl-3-fluorophenyl)boronic acid (CID 156777150) is (4-butoxycarbonyl-3-fluorophenyl)boronic acid.
What is the SMILES notation for (4-butoxycarbonyl-3-fluorophenyl)boronic acid?
The canonical SMILES for (4-butoxycarbonyl-3-fluorophenyl)boronic acid is CCCCOC(=O)c1ccc(B(O)O)cc1F.
What is the InChIKey of (4-butoxycarbonyl-3-fluorophenyl)boronic acid?
The InChIKey is KQEGXYWGLPLIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO4/c1-2-3-6-17-11(14)9-5-4-8(12(15)16)7-10(9)13/h4-5,7,15-16H,2-3,6H2,1H3.
What are the key properties of (4-butoxycarbonyl-3-fluorophenyl)boronic acid?
(4-butoxycarbonyl-3-fluorophenyl)boronic acid has a molecular weight of 240.04 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonyl-3-fluorophenyl)boronic acid is sourced from PubChem (CID 156777150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).