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

• ChemBase ID: 237891
• Molecular Formular: C17H25BFNO2
• Molecular Mass: 305.1953032
• Monoisotopic Mass: 305.19623767
• SMILES: B1(c2c(ccc(c2)CN2CCCC2)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Fc1ccc(cc1B1OC(C(O1)(C)C)(C)C)CN1CCCC1
• InChI: InChI=1S/C17H25BFNO2/c1-16(2)17(3,4)22-18(21-16)14-11-13(7-8-15(14)19)12-20-9-5-6-10-20/h7-8,11H,5-6,9-10,12H2,1-4H3
• InChIKey: HZWWLSXNGSJJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19237191
• PubChem SID: 164293801
• PubChem CID: 56737683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9201359
• LogD (pH = 7.4): 3.6747303
• Log P: 4.2524
• Molar Refractivity: 82.0132 cm^3
• Polarizability: 33.650948 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%