[3-(diethylcarbamoyl)-5-fluorophenyl]boronic acid

• ChemBase ID: 810438
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(O)(O)c1cc(cc(c1)C(=O)N(CC)CC)F
• Canonical SMILES: CCN(C(=O)c1cc(F)cc(c1)B(O)O)CC
• InChI: InChI=1S/C11H15BFNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: PWFQDNPXVAYCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diethylcarbamoyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(diethylcarbamoyl)-5-fluorophenylboronic acid
• Synonyms: 3-FLUORO-5-(DIETHYLCARBAMOYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 871332-64-8

CALCULATED PROPERTIES

• Acid pKa: 8.443621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6079084
• LogD (pH = 7.4): 1.5709913
• Log P: 1.6084
• Molar Refractivity: 59.1889 cm^3
• Polarizability: 23.445747 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%