1-{[4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

• ChemBase ID: 291577
• Molecular Formular: C17H25BFNO2
• Molecular Mass: 305.1953032
• Monoisotopic Mass: 305.19623767
• SMILES: CC1(C)C(C)(C)OB(c2cc(F)ccc2CN2CCCC2)O1
• Canonical SMILES: Fc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)CN1CCCC1
• InChI: InChI=1S/C17H25BFNO2/c1-16(2)17(3,4)22-18(21-16)15-11-14(19)8-7-13(15)12-20-9-5-6-10-20/h7-8,11H,5-6,9-10,12H2,1-4H3
• InChIKey: CPMLOZMLPLXSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• Synonyms: 1-(4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine

Database IDs

• CAS Number: 1256359-05-3
• MDL Number: MFCD18087707
• PubChem SID: 180677108
• PubChem CID: 53216800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8151062
• LogD (pH = 7.4): 3.5916817
• Log P: 4.2524
• Molar Refractivity: 82.0132 cm^3
• Polarizability: 33.649376 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%