methyl[(3S)-3-(2H5)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine hydrochloride

• ChemBase ID: 169279
• Molecular Formular: C17H19ClF3NO
• Molecular Mass: 345.7870696
• Monoisotopic Mass: 345.11072657
• SMILES: c1cccc(c1)[C@H](CCNC)Oc1ccc(cc1)C(F)(F)F.Cl
• Canonical SMILES: CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m0./s1
• InChIKey: GIYXAJPCNFJEHY-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3S)-3-(^2H₅)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine hydrochloride
• IUPAC Traditional name: methyl[(3S)-3-(^2H₅)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine hydrochloride
• Synonyms: (γS)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy](benzene-d5)propanamine Hydrochloride; (S)-N-Methyl-3-(4-trifluoromethylphenoxy)-3-(phenyl-d5)propylamine Hydrochloride; (+)-(S)-Fluoxetine-d5 Hydrochloride; (+)-Fluoxetine-d5 Hydrochloride; (S)-Fluoxetine-d5 Hydrochloride

Database IDs

• PubChem SID: 162263411
• PubChem CID: 71316889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.967355
• LogD (pH = 7.4): 1.8271408
• Log P: 4.1732197
• Molar Refractivity: 80.3675 cm^3
• Polarizability: 30.46057 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F597097

A labelled selective serotonin reuptake inhibitor (SSRI). Used as an antidepressant.

REFERENCES

• Wong, D.T., et al.: Life Sci., 15, 471 (1974)
• Goldstein, D.J., et al.: Br. J. Psychiat., 166, 660 (1974)
• Ni, Y.G., et al.: Proc. Nat. Acad. Sci. USA, 94, 2036 (1997)