2,6-di-tert-butyl-4-[(pentafluorophenyl)methyl]phenol

• ChemBase ID: 121780
• Molecular Formular: C21H23F5O
• Molecular Mass: 386.398736
• Monoisotopic Mass: 386.16690646
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Cc1cc(c(c(C(C)(C)C)c1)O)C(C)(C)C
• Canonical SMILES: Fc1c(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C21H23F5O/c1-20(2,3)12-8-10(9-13(19(12)27)21(4,5)6)7-11-14(22)16(24)18(26)17(25)15(11)23/h8-9,27H,7H2,1-6H3
• InChIKey: IKQCUJGEZIWUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[(pentafluorophenyl)methyl]phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-[(pentafluorophenyl)methyl]phenol
• Synonyms: 2,6-di-tert-butyl-4-((perfluorophenyl)methyl)phenol

Database IDs

• PubChem SID: 162216133
• PubChem CID: 632912

CALCULATED PROPERTIES

• Acid pKa: 11.275266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.565096
• LogD (pH = 7.4): 7.565039
• Log P: 7.565097
• Molar Refractivity: 96.1899 cm^3
• Polarizability: 35.36434 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false