4-fluoro-2-[(4-methoxyphenyl)methyl]phenol

• ChemBase ID: 98275
• Molecular Formular: C14H13FO2
• Molecular Mass: 232.2502232
• Monoisotopic Mass: 232.08995788
• SMILES: Oc1c(cc(cc1)F)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1cc(F)ccc1O
• InChI: InChI=1S/C14H13FO2/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9,16H,8H2,1H3
• InChIKey: IMXDWZHGVUZVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-[(4-methoxyphenyl)methyl]phenol
• IUPAC Traditional name: 4-fluoro-2-[(4-methoxyphenyl)methyl]phenol
• Synonyms: 4-Fluoro-2-(4-methoxybenzyl)phenol

Database IDs

• MDL Number: MFCD08532470
• PubChem SID: 162084725
• PubChem CID: 22506056

CALCULATED PROPERTIES

• Acid pKa: 9.338321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7464426
• LogD (pH = 7.4): 3.7415566
• Log P: 3.7465053
• Molar Refractivity: 64.4557 cm^3
• Polarizability: 24.45975 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true