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

• ChemBase ID: 291576
• Molecular Formular: C17H25BFNO2
• Molecular Mass: 305.1953032
• Monoisotopic Mass: 305.19623767
• SMILES: CC1(C)C(C)(C)OB(c2c(F)c(CN3CCCC3)ccc2)O1
• Canonical SMILES: Fc1c(cccc1B1OC(C(O1)(C)C)(C)C)CN1CCCC1
• InChI: InChI=1S/C17H25BFNO2/c1-16(2)17(3,4)22-18(21-16)14-9-7-8-13(15(14)19)12-20-10-5-6-11-20/h7-9H,5-6,10-12H2,1-4H3
• InChIKey: QNJZSSCPNOKEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256360-38-9
• MDL Number: MFCD17214292
• PubChem SID: 180677107
• PubChem CID: 53217262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0898626
• LogD (pH = 7.4): 3.7963855
• Log P: 4.2524
• Molar Refractivity: 82.0132 cm^3
• Polarizability: 33.650795 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%