1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol

• ChemBase ID: 96192
• Molecular Formular: C13H19FO3
• Molecular Mass: 242.2865632
• Monoisotopic Mass: 242.13182269
• SMILES: OC(CC(OC)OC)(Cc1ccc(cc1)F)C
• Canonical SMILES: COC(CC(Cc1ccc(cc1)F)(O)C)OC
• InChI: InChI=1S/C13H19FO3/c1-13(15,9-12(16-2)17-3)8-10-4-6-11(14)7-5-10/h4-7,12,15H,8-9H2,1-3H3
• InChIKey: AVZDLLDTMAVFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol
• Synonyms: 1-(4-fluorophenyl)-4,4-dimethoxy-2-methylbutan-2-ol

Database IDs

• MDL Number: MFCD01566934
• PubChem SID: 162082841
• PubChem CID: 2781108

CALCULATED PROPERTIES

• Acid pKa: 14.785319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4798331
• LogD (pH = 7.4): 2.4798331
• Log P: 2.4798331
• Molar Refractivity: 63.4301 cm^3
• Polarizability: 24.831137 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true