tert-butyl N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 796880
• Molecular Formular: C17H25BFNO4
• Molecular Mass: 337.1941032
• Monoisotopic Mass: 337.18606691
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BFNO4/c1-15(2,3)22-14(21)20-13-9-8-11(10-12(13)19)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21)
• InChIKey: KETIHPKFQXFMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: tert-Butyl 2-fluoro-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenylcarbaMate

Database IDs

• CAS Number: 262444-42-8

CALCULATED PROPERTIES

• Acid pKa: 11.752689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8244996
• LogD (pH = 7.4): 4.824481
• Log P: 4.8245
• Molar Refractivity: 86.2217 cm^3
• Polarizability: 34.782913 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%