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1217648-64-0 molecular structure
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1-[(1R)-3-amino-1-[4-(trifluoromethyl)phenoxy]propyl](2H5)benzene

ChemBase ID: 175468
Molecular Formular: C16H16F3NO
Molecular Mass: 295.2995496
Monoisotopic Mass: 295.1183988
SMILES and InChIs

SMILES:
c1cccc(c1)[C@@H](CCN)Oc1ccc(cc1)C(F)(F)F
Canonical SMILES:
NCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m1/s1
InChIKey:
WIQRCHMSJFFONW-OAHLLOKOSA-N

Cite this record

CBID:175468 http://www.chembase.cn/molecule-175468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1R)-3-amino-1-[4-(trifluoromethyl)phenoxy]propyl](2H5)benzene
IUPAC Traditional name
1-[(1R)-3-amino-1-[4-(trifluoromethyl)phenoxy]propyl](2H5)benzene
Synonyms
(γR)-γ-[4-(Trifluoromethyl)phenoxy](benzene-d5)propanamine
(R)-3-(4-Trifluoromethylphenoxy)-3-(phenyl-d5)propylamine
(R)-Norfluoxetine-d5(Phenyl-d5)
CAS Number
1217648-64-0
PubChem SID
164231378
PubChem CID
57369119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N681092 external link Add to cart
PubChem 57369119 external link
Data Source Data ID Price
TRC
N681092 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7320839  LogD (pH = 7.4) 1.4558952 
Log P 3.7406392  Molar Refractivity 75.5929 cm3
Polarizability 28.632019 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N681092 external link
A labelled metabolite of Fluoxetine (F597100), a selective serotonin reuptake inhibitor which is used as an antidepressant.

REFERENCES

REFERENCES

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  • • Wong, D., et al.: J. Pharmacol. Exp. Ther., 193, 804 (1975)
  • • Thorsen, T., et al.: J. Cancer Clin. Oncol., 18, 333 (1975)
  • • Howell, A., et al.: Lancet, 365, 60 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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