4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol

• ChemBase ID: 253255
• Molecular Formular: C20H17FO2
• Molecular Mass: 308.3461832
• Monoisotopic Mass: 308.121258
• SMILES: C(c1ccc(cc1)O)(c1ccc(cc1)O)(c1ccc(cc1)F)C
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)F)(c1ccc(cc1)O)C
• InChI: InChI=1S/C20H17FO2/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,22-23H,1H3
• InChIKey: LSOHKDXCUAVCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol
• IUPAC Traditional name: 4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol
• Synonyms: 4-[1-(4-fluorophenyl)-1-(4-hydroxyphenyl)ethyl]phenol

Database IDs

• MDL Number: MFCD01847906
• PubChem SID: 164309165
• PubChem CID: 3490645

CALCULATED PROPERTIES

• Acid pKa: 9.66349
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3214517
• LogD (pH = 7.4): 5.319131
• Log P: 5.321481
• Molar Refractivity: 89.9702 cm^3
• Polarizability: 33.96819 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.855

Product Information

• Purity: 95%