2,6-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-fluorobenzonitrile

• ChemBase ID: 99395
• Molecular Formular: C17H22B2FNO4
• Molecular Mass: 344.9812832
• Monoisotopic Mass: 345.17189721
• SMILES: B1(c2c(ccc(c2C#N)B2OCC(C)(C)CO2)F)OCC(CO1)(C)C
• Canonical SMILES: N#Cc1c(ccc(c1B1OCC(CO1)(C)C)F)B1OCC(CO1)(C)C
• InChI: InChI=1S/C17H22B2FNO4/c1-16(2)8-22-18(23-9-16)13-5-6-14(20)15(12(13)7-21)19-24-10-17(3,4)11-25-19/h5-6H,8-11H2,1-4H3
• InChIKey: VHYKYDPPLOREBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-fluorobenzonitrile
• IUPAC Traditional name: 2,6-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-fluorobenzonitrile
• Synonyms: 2-Cyano-4-fluorobenzene-1,3-diboronic acid, neopentyl glycol diester

Database IDs

• MDL Number: MFCD08669561
• PubChem SID: 162085663
• PubChem CID: 44717652

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0635
• LogD (pH = 7.4): 6.0635
• Log P: 6.0635
• Molar Refractivity: 82.3276 cm^3
• Polarizability: 35.50217 Å^3
• Polar Surface Area: 60.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant