1-[(1R)-3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl](2H5)benzene

• ChemBase ID: 166184
• Molecular Formular: C16H14ClF3O
• Molecular Mass: 314.7299696
• Monoisotopic Mass: 314.06852741
• SMILES: c1cccc(c1)[C@H](Oc1ccc(cc1)C(F)(F)F)CCCl
• Canonical SMILES: ClCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14ClF3O/c17-11-10-15(12-4-2-1-3-5-12)21-14-8-6-13(7-9-14)16(18,19)20/h1-9,15H,10-11H2/t15-/m1/s1
• InChIKey: VOPIMWRKIKTDPS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl](^2H₅)benzene
• IUPAC Traditional name: 1-[(1R)-3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl](^2H₅)benzene
• Synonyms: 1-[(1R)-3-Chloro-1-phenylpropoxy]-4-(trifluoromethyl)-benzene; (R)-1-Chloro-3-[(4-trifluoromethylphenyl)oxy]-3-phenylpropane; Desamino Chloro (R)-Fluoxetine

Database IDs

• PubChem SID: 162260317
• PubChem CID: 71315604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2021127
• LogD (pH = 7.4): 5.2021127
• Log P: 5.2021127
• Molar Refractivity: 76.9864 cm^3
• Polarizability: 28.996649 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - D288957

Fluoxetine (F597100) derivative.

REFERENCES

• Cashman, J. et al.: Bioorgan Med. Chem. 17, 337 (2009)