N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 71351
• Molecular Formular: C20H21BF3NO3
• Molecular Mass: 391.1918496
• Monoisotopic Mass: 391.1566586
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-9-6-10-16(12-15)25-17(26)13-7-5-8-14(11-13)20(22,23)24/h5-12H,1-4H3,(H,25,26)
• InChIKey: IUZSQEGKYZLEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide
• Synonyms: 3-3-(Trifluoromethyl)benzoylaminobenzene-boronic acid pinacol ester; 3-3-(Trifluoromethyl)benzoylaminobenzene boronic acid pinacol ester; 3-[3-(Trifluoromethyl)benzoylamino]benzene boronic acid pinacol ester; 5-[3-(三氟甲基)苯甲酰胺]苯硼酸频哪酯

Database IDs

• CAS Number: 1225069-85-1
• MDL Number: MFCD11844801
• PubChem SID: 162036941
• PubChem CID: 45588193

CALCULATED PROPERTIES

• Acid pKa: 12.764341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8391
• LogD (pH = 7.4): 5.839098
• Log P: 5.8391
• Molar Refractivity: 97.2203 cm^3
• Polarizability: 37.61622 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%