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

• ChemBase ID: 291264
• Molecular Formular: C17H25BFNO3
• Molecular Mass: 321.1947032
• Monoisotopic Mass: 321.19115229
• SMILES: CC1(C)C(C)(C)OB(c2c(F)c(CN3CCOCC3)ccc2)O1
• Canonical SMILES: Fc1c(cccc1B1OC(C(O1)(C)C)(C)C)CN1CCOCC1
• InChI: InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-7-5-6-13(15(14)19)12-20-8-10-21-11-9-20/h5-7H,8-12H2,1-4H3
• InChIKey: VSRFPDFCDOCPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256360-51-6
• MDL Number: MFCD18087732
• PubChem SID: 180676795
• PubChem CID: 53217280

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3354194
• LogD (pH = 7.4): 3.579992
• Log P: 3.5842
• Molar Refractivity: 83.5467 cm^3
• Polarizability: 34.35299 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%