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

• ChemBase ID: 99452
• Molecular Formular: C17H23BF3NO3
• Molecular Mass: 357.1756296
• Monoisotopic Mass: 357.17230866
• SMILES: O1B(c2cc(ccc2N2CCOCC2)C(F)(F)F)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C17H23BF3NO3/c1-15(2)16(3,4)25-18(24-15)13-11-12(17(19,20)21)5-6-14(13)22-7-9-23-10-8-22/h5-6,11H,7-10H2,1-4H3
• InChIKey: FGPWVOFEKZVCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
• IUPAC Traditional name: 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine
• Synonyms: 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine; 4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine; 2-Morpholin-4-yl-5-(trifluoromethyl)benzeneboronic acid, pinacol ester 97%

Database IDs

• CAS Number: 906352-77-0
• MDL Number: MFCD09064984
• PubChem SID: 162085717
• PubChem CID: 24229575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.705
• LogD (pH = 7.4): 4.705
• Log P: 4.705
• Molar Refractivity: 85.1899 cm^3
• Polarizability: 33.544186 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%