1-[(1S)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)benzene

• ChemBase ID: 166185
• 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-/m0/s1
• InChIKey: VOPIMWRKIKTDPS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-[(1S)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)benzene
• Synonyms: 1-[(1S)-3-Chloro-1-phenylpropoxy]-4-(trifluoromethyl)-benzene; (S)-1-Chloro-3-[(4-trifluoromethylphenyl)oxy]-3-phenylpropane; Desamino Chloro (S)-Fluoxetine

Database IDs

• CAS Number: 114446-51-4
• PubChem SID: 162260318
• PubChem CID: 10870760

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: 28.975622 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D288960

Fluoxetine (F597100) derivative.

REFERENCES

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