2,4-bis(2,4-difluorophenyl)pentane-2,4-diol

• ChemBase ID: 162271
• Molecular Formular: C17H16F4O2
• Molecular Mass: 328.3013528
• Monoisotopic Mass: 328.10864263
• SMILES: c1c(ccc(c1F)C(O)(CC(O)(c1ccc(cc1F)F)C)C)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(CC(c1ccc(cc1F)F)(O)C)(O)C
• InChI: InChI=1S/C17H16F4O2/c1-16(22,12-5-3-10(18)7-14(12)20)9-17(2,23)13-6-4-11(19)8-15(13)21/h3-8,22-23H,9H2,1-2H3
• InChIKey: BUIQPLVQIGSHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(2,4-difluorophenyl)pentane-2,4-diol
• IUPAC Traditional name: 2,4-bis(2,4-difluorophenyl)pentane-2,4-diol
• Synonyms: (2R,4R)-rel-2,4-Bis(2',4'-difluorophenyl)-2,4-dihydroxypentane

Database IDs

• PubChem SID: 162256406
• PubChem CID: 71314064

CALCULATED PROPERTIES

• Acid pKa: 13.558606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.551722
• LogD (pH = 7.4): 3.5517218
• Log P: 3.551722
• Molar Refractivity: 78.1266 cm^3
• Polarizability: 29.223206 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B426300

A byproduct of Posaconazole production.