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

• ChemBase ID: 135932
• Molecular Formular: C17H19ClF3NO
• Molecular Mass: 345.7870696
• Monoisotopic Mass: 345.11072657
• SMILES: c1ccc(cc1)C(CCNC)Oc1ccc(cc1)C(F)(F)F.Cl
• Canonical SMILES: CNCCC(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
• InChIKey: GIYXAJPCNFJEHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(^2H₅)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine hydrochloride
• IUPAC Traditional name: methyl[3-(^2H₅)phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine hydrochloride
• Synonyms: Fluoxetine-d5 hydrochloride; N-Methyl-γ-[4-(trifluoromethyl)phenoxy](benzene-d5)propanamine Hydrochloride; (+/-)-N-Methyl-3-(phenyl-d5)-3-[4-(trifluoromethyl)phenoxy]propylamine Hydrochloride; Adofen-d5; Affectine-d5; Alzac 20-d5; Ansilan-d5; Deproxin-d5; Digassim-d5; Zepax-d5; Fluoxetine-d5 Hydrochloride; 氟西汀-d5 盐酸盐

Database IDs

• CAS Number: 1173020-43-3
• MDL Number: MFCD03428208
• PubChem SID: 162230203
• PubChem CID: 45039288

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: Acetone; Acetonitrile; Chloroform; Dimethyl Sulfoxide; Methanol; Water
• Apperance: White to Off-White Powder
• Melting Point: 158-159°C
• Mass Shift: M+5

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 350.72 by atom % calculation
• Empirical Formula (Hill Notation): C17D5H13F3NO·HCl

DETAILS

Sigma Aldrich - 616559

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - F597102

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)