2,2-bis[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 162188
• Molecular Formular: C28H19F13O3
• Molecular Mass: 650.4279016
• Monoisotopic Mass: 650.11266133
• SMILES: c1(ccc(cc1)C(=O)C(O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C(O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C28H19F13O3/c1-13(16-7-18(25(30,31)32)11-19(8-16)26(33,34)35)43-24(23(42)15-3-5-22(29)6-4-15)44-14(2)17-9-20(27(36,37)38)12-21(10-17)28(39,40)41/h3-14,24H,1-2H3/t13-,14-/m1/s1
• InChIKey: RPMWPNRBDYOLOT-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2,2-bis[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)ethanone
• Synonyms: 2,2-Bis[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)ethanone

Database IDs

• CAS Number: 419574-40-6
• PubChem SID: 162256323
• PubChem CID: 20722768

CALCULATED PROPERTIES

• Acid pKa: 18.308256
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.64735
• LogD (pH = 7.4): 9.64735
• Log P: 9.64735
• Molar Refractivity: 131.0378 cm^3
• Polarizability: 47.05094 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methoxy
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B412850

Intermediate in the preparation of Aprepitant metabolites.