2-(tert-butoxy)-4-fluoro-1-methoxybenzene

• ChemBase ID: 180105
• Molecular Formular: C11H15FO2
• Molecular Mass: 198.2340032
• Monoisotopic Mass: 198.10560794
• SMILES: COc1c(cc(cc1)F)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1OC(C)(C)C)F
• InChI: InChI=1S/C11H15FO2/c1-11(2,3)14-10-7-8(12)5-6-9(10)13-4/h5-7H,1-4H3
• InChIKey: NKIKRHGIYGFQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-4-fluoro-1-methoxybenzene
• IUPAC Traditional name: 2-(tert-butoxy)-4-fluoro-1-methoxybenzene
• Synonyms: 4-Fluoro-2-tert-butyloxyanisole

Database IDs

• PubChem SID: 164236015
• PubChem CID: 53484257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.854565
• LogD (pH = 7.4): 2.854565
• Log P: 2.854565
• Molar Refractivity: 53.0064 cm^3
• Polarizability: 20.557457 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true