4-[2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

• ChemBase ID: 63162
• Molecular Formular: C16H22BF2NO3
• Molecular Mass: 325.1585864
• Monoisotopic Mass: 325.16608041
• SMILES: O1CCN(c2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2F)CC1
• Canonical SMILES: Fc1cc(cc(c1N1CCOCC1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BF2NO3/c1-15(2)16(3,4)23-17(22-15)11-9-12(18)14(13(19)10-11)20-5-7-21-8-6-20/h9-10H,5-8H2,1-4H3
• InChIKey: DXHKMVVLQQJTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• IUPAC Traditional name: 4-[2,6-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• Synonyms: 4-(2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine

Database IDs

• CAS Number: 1313738-69-0
• MDL Number: MFCD18375252
• PubChem SID: 162028901
• PubChem CID: 66521706

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1012
• LogD (pH = 7.4): 4.1012
• Log P: 4.1012
• Molar Refractivity: 79.649 cm^3
• Polarizability: 31.867842 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%