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1185132-92-6 molecular structure
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1-[3-amino-1-phenyl(2H5)propoxy]-4-(trifluoromethyl)benzene hydrochloride

ChemBase ID: 175471
Molecular Formular: C16H17ClF3NO
Molecular Mass: 331.7604896
Monoisotopic Mass: 331.09507651
SMILES and InChIs

SMILES:
c1cccc(c1)C(CCN)Oc1ccc(cc1)C(F)(F)F.Cl
Canonical SMILES:
NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F.Cl
InChI:
InChI=1S/C16H16F3NO.ClH/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;1H
InChIKey:
GMTWWEPBGGXBTO-UHFFFAOYSA-N

Cite this record

CBID:175471 http://www.chembase.cn/molecule-175471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-amino-1-phenyl(2H5)propoxy]-4-(trifluoromethyl)benzene hydrochloride
IUPAC Traditional name
1-[3-amino-1-phenyl(2H5)propoxy]-4-(trifluoromethyl)benzene hydrochloride
Synonyms
γ-[4-(Trifluoromethyl)phenoxy]benzenepropanamine-d5 Hydrochloride
(+/-)-γ-[4-(Trifluoromethyl)phenoxy]benzenepropanamine-d5 Hydrochloride
Desmethylfluoxetine-d5 Hydrochloride
Norfluoxetine-d5 Hydrochloride
CAS Number
1185132-92-6
PubChem SID
164231381
PubChem CID
45040123

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N681102 external link Add to cart
PubChem 45040123 external link
Data Source Data ID Price
TRC
N681102 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040123 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 28.61224 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
139-147°C expand Show data source
Storage Condition
-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 - N681102 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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