{2-fluoro-4-[(1s,4r*)-4-pentylcyclohexyl]phenyl}boronic acid

• ChemBase ID: 797473
• Molecular Formular: C17H26BFO2
• Molecular Mass: 292.1965432
• Monoisotopic Mass: 292.20098869
• SMILES: B(O)(O)c1c(cc(cc1)[C@@H]1CC[C@H](CC1)CCCCC)F
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)c1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C17H26BFO2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(20)21)17(19)12-15/h10-14,20-21H,2-9H2,1H3/t13-,14-
• InChIKey: BETRAPJTYYQPQA-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-4-[(1s,4r*)-4-pentylcyclohexyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-4-[(1s,4r*)-4-pentylcyclohexyl]phenylboronic acid
• Synonyms: 2-Fluoro-4-(trans-4-pentylcyclohexyl)phenylboronic acid

Database IDs

• CAS Number: 163006-96-0

CALCULATED PROPERTIES

• Acid pKa: 8.276255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.5731773
• LogD (pH = 7.4): 5.5199485
• Log P: 5.5739
• Molar Refractivity: 79.9641 cm^3
• Polarizability: 32.63314 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%