[2-fluoro-4-(1-propylcyclohexyl)phenyl]boronic acid

• ChemBase ID: 797472
• Molecular Formular: C15H22BFO2
• Molecular Mass: 264.1433832
• Monoisotopic Mass: 264.16968856
• SMILES: B(O)(O)c1c(cc(cc1)C1(CCCCC1)CCC)F
• Canonical SMILES: CCCC1(CCCCC1)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C15H22BFO2/c1-2-8-15(9-4-3-5-10-15)12-6-7-13(16(18)19)14(17)11-12/h6-7,11,18-19H,2-5,8-10H2,1H3
• InChIKey: BOYFWIMWTUUFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4-(1-propylcyclohexyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-4-(1-propylcyclohexyl)phenylboronic acid
• Synonyms: 2-Fluoro-4-(trans-propylcyclohexyl)phenyl boronic acid

Database IDs

• CAS Number: 15911910-5; 159119-10-5

CALCULATED PROPERTIES

• Acid pKa: 8.26541
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8832593
• LogD (pH = 7.4): 4.8287673
• Log P: 4.884
• Molar Refractivity: 70.6886 cm^3
• Polarizability: 28.950142 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%