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

• ChemBase ID: 100368
• Molecular Formular: C17H25BFNO3
• Molecular Mass: 321.1947032
• Monoisotopic Mass: 321.19115229
• SMILES: O1B(c2ccc(c(c2)F)CN2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: Fc1cc(ccc1CN1CCOCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(15(19)11-14)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: QINFDPZSZHPUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• Synonyms: 3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester; 3-Fluoro-4-(morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester; 3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester; 4-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine

Database IDs

• CAS Number: 1073354-74-1
• MDL Number: MFCD09027076
• PubChem SID: 162086932
• PubChem CID: 43811063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.19602
• LogD (pH = 7.4): 3.576372
• Log P: 3.5842
• Molar Refractivity: 83.5467 cm^3
• Polarizability: 34.351074 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%