4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethyl]phenol

• ChemBase ID: 94708
• Molecular Formular: C21H14F6O2
• Molecular Mass: 412.3250792
• Monoisotopic Mass: 412.08979901
• SMILES: FC(C(c1ccc(cc1)O)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)O)(F)F
• Canonical SMILES: Oc1ccc(cc1)C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H14F6O2/c22-20(23,24)16-3-1-13(2-4-16)19(21(25,26)27,14-5-9-17(28)10-6-14)15-7-11-18(29)12-8-15/h1-12,28-29H
• InChIKey: FAJNBUWLSYLTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethyl]phenol
• IUPAC Traditional name: 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethyl]phenol
• Synonyms: 2,2-Bis(4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]trifluoroethane 98%

Database IDs

• MDL Number: MFCD04972673
• PubChem SID: 162081362
• PubChem CID: 26596580

CALCULATED PROPERTIES

• Acid pKa: 9.448284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.421006
• LogD (pH = 7.4): 6.417201
• Log P: 6.421055
• Molar Refractivity: 96.66 cm^3
• Polarizability: 34.724007 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant