2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 291545
• Molecular Formular: C13H13BF3NO2
• Molecular Mass: 283.0540296
• Monoisotopic Mass: 283.09914372
• SMILES: N#Cc1cc(C(F)(F)F)ccc1B1OCC(C)(C)CO1
• Canonical SMILES: N#Cc1cc(ccc1B1OCC(CO1)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H13BF3NO2/c1-12(2)7-19-14(20-8-12)11-4-3-10(13(15,16)17)5-9(11)6-18/h3-5H,7-8H2,1-2H3
• InChIKey: VJLXENOHERNTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 883898-98-4
• MDL Number: MFCD08689554
• PubChem SID: 180677076
• PubChem CID: 11536491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7756
• LogD (pH = 7.4): 4.7756
• Log P: 4.7756
• Molar Refractivity: 62.9191 cm^3
• Polarizability: 25.102718 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%