{3-[cyclohexyl(methyl)carbamoyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298558
• Molecular Formular: C14H19BFNO3
• Molecular Mass: 279.1149632
• Monoisotopic Mass: 279.14420209
• SMILES: B(c1cc(cc(c1)F)C(=O)N(C)C1CCCCC1)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C14H19BFNO3/c1-17(13-5-3-2-4-6-13)14(18)10-7-11(15(19)20)9-12(16)8-10/h7-9,13,19-20H,2-6H2,1H3
• InChIKey: DIYCTAMRGGXLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[cyclohexyl(methyl)carbamoyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[cyclohexyl(methyl)carbamoyl]-5-fluorophenylboronic acid
• Synonyms: 3-(Cyclohexyl(methyl)carbamoyl)-5-fluorophenylboronic acid; 3-[Cyclohexyl(methyl)carbamoyl]-5-fluorobenzeneboronic acid; 3-[环己基(甲基)甲酰胺基]-5-氟苯硼酸

Database IDs

• MDL Number: MFCD20040154
• PubChem SID: 180684089
• PubChem CID: 73995687

CALCULATED PROPERTIES

• Acid pKa: 8.443603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5080082
• LogD (pH = 7.4): 2.4710898
• Log P: 2.5085
• Molar Refractivity: 70.7059 cm^3
• Polarizability: 28.221664 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%