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114446-51-4 molecular structure
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1-[(1S)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)benzene

ChemBase ID: 166185
Molecular Formular: C16H14ClF3O
Molecular Mass: 314.7299696
Monoisotopic Mass: 314.06852741
SMILES and InChIs

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

Cite this record

CBID:166185 http://www.chembase.cn/molecule-166185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
114446-51-4
PubChem SID
162260318
PubChem CID
10870760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288960 external link Add to cart
PubChem 10870760 external link
Data Source Data ID Price
TRC
D288960 external link Add to cart Please log in.
Data Source Data ID
PubChem 10870760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2021127  LogD (pH = 7.4) 5.2021127 
Log P 5.2021127  Molar Refractivity 76.9864 cm3
Polarizability 28.975622 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288960 external link
Fluoxetine (F597100) derivative.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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