2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 290130
• Molecular Formular: C12H17BFNO2
• Molecular Mass: 237.0782832
• Monoisotopic Mass: 237.13363741
• SMILES: Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
• Canonical SMILES: Fc1ccc(cc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h5-7H,15H2,1-4H3
• InChIKey: VXNIVUKZNDRJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Database IDs

• CAS Number: 1003575-43-6
• PubChem SID: 180675661
• PubChem CID: 46737990

CALCULATED PROPERTIES

• Acid pKa: 18.226751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2566597
• LogD (pH = 7.4): 3.2566996
• Log P: 3.2567
• Molar Refractivity: 60.6299 cm^3
• Polarizability: 24.803087 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%