[3-(diethylcarbamoyl)-4-fluorophenyl]boronic acid

• ChemBase ID: 97970
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(c(cc1)F)C(=O)N(CC)CC)(O)O
• Canonical SMILES: CCN(C(=O)c1cc(ccc1F)B(O)O)CC
• InChI: InChI=1S/C11H15BFNO3/c1-3-14(4-2)11(15)9-7-8(12(16)17)5-6-10(9)13/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: CINQYDGBDNUJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diethylcarbamoyl)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(diethylcarbamoyl)-4-fluorophenylboronic acid
• Synonyms: 5-Borono-N,N-diethyl-2-fluorobenzamide; 3-(Diethylcarbamoyl)-4-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874219-28-0
• MDL Number: MFCD08235047
• PubChem SID: 162084447
• PubChem CID: 44717541

CALCULATED PROPERTIES

• Acid pKa: 8.659116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6081005
• LogD (pH = 7.4): 1.5852439
• Log P: 1.6084
• Molar Refractivity: 59.1889 cm^3
• Polarizability: 23.446358 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon