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404-82-0 molecular structure
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ethyl[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amine hydrochloride

ChemBase ID: 131516
Molecular Formular: C12H17ClF3N
Molecular Mass: 267.7182896
Monoisotopic Mass: 267.10016189
SMILES and InChIs

SMILES:
CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F.Cl
Canonical SMILES:
CCN[C@H](Cc1cccc(c1)C(F)(F)F)C.Cl
InChI:
InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1
InChIKey:
ZXKXJHAOUFHNAS-FVGYRXGTSA-N

Cite this record

CBID:131516 http://www.chembase.cn/molecule-131516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amine hydrochloride
IUPAC Traditional name
dexfenfluramine hydrochloride
Synonyms
(+)-N-Ethyl-α-methyl-m-[trifluoromethyl]phenethylamine hydrochloride
Dexfenfluramine hydrochloride
(+)-Fenfluramine hydrochloride
5-[(1S)-1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole
(S)-4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole
(+)-Medetomidine
(S)-Medetomidine
MPV 1440
(αS)-N-Ethyl-α-methyl-3-(trifluoromethyl)benzeneethanamine Hydrochloride
(+)-N-Ethyl-α-methyl-m-(trifluoromethyl)phenethylamine Hydrochloride
Adifax
Adipomin
Glypolix
Isomeride
S5614 HCl
(+)-Fenfluramine Hydrochloride
(S)-(+)-Fenfluramine Hydrochloride
(αR)-N-Ethyl-α-methyl-3-(trifluoromethyl)benzeneethanamine Hydrochloride
(-)-N-Ethyl-α-methyl-m-(trifluoromethyl)phenethylamine Hydrochloride
(-)-Fenfluramine Hydrochloride
l-Fenfluramine Hydrochloride
(R)-(-)-Fenfluramine Hydrochloride
N-Ethyl-α-methyl-3-(trifluoromethyl)benzeneethanamine Hydrochloride
N-Ethyl-α-methyl-m-(trifluoromethyl)phenethylamine Hydrochloride
Acino
Obedrex
Pesos
Ponderal
Pondimin
Rotondin
rac Fenfluramine Hydrochloride
d-Medetomidine
Dexmedetomidine
CAS Number
404-82-0
3616-78-2
3239-45-0
113775-47-6
EC Number
221-806-0
MDL Number
MFCD00069276
PubChem SID
24894746
162225794
PubChem CID
66264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.24381867  LogD (pH = 7.4) 0.7935381 
Log P 3.4714873  Molar Refractivity 59.2021 cm3
Polarizability 21.97514 Å3 Polar Surface Area 12.03 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
H2O: soluble10 mg/mL expand Show data source
Methanol expand Show data source
Apperance
Crystalline Solid expand Show data source
White Crystalline Powder expand Show data source
White Solid expand Show data source
white to off-white powder expand Show data source
Melting Point
146-149°C expand Show data source
159-163°C expand Show data source
166°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
SH6824000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Drug Control
USDEA Schedule IV expand Show data source
Storage Temperature
room temp expand Show data source

DETAILS

DETAILS

TRC TRC Sigma Aldrich Sigma Aldrich
Toronto Research Chemicals - D299000 external link
α2-Adrenergic agonist; (+)-isomer of Medetomidine; sedative; analgesic.
Toronto Research Chemicals - F247596 external link
Anorexic.
Toronto Research Chemicals - F247600 external link
Anorexic.
Toronto Research Chemicals - F247595 external link
Anorexic.
Sigma Aldrich - F112 external link
Other Notes
Active isomer
Biochem/physiol Actions
(+)-Fenfluramine is a serotonin uptake inhibitor; anoxexic. (+)-Fenfluramine is neurotoxic on prolonged administration or at high dosage. (+)-Fenfluramine releases serotonin from axon terminals by a nonexocytotic mechanism.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rajala, R., et al.: Eur. J. Pharm. Sci., 1, 219 (1994)
  • • Jalonen, J., et al.: Anesthesiology, 86, 331 (1994)
  • • Talke, P., et al.: Anesth. Analg., 85, 1136 (1994)
  • • Bhana, N., et al.: Drugs, 59, 263 (1994)
  • • Pinder, et al.: Drugs, 10, 241 (1975)
  • • Caccia, S., et al.: Eur. J. Clin. Pharmacol., 29, 221 (1975)
  • • Finner, N., et al.: Curr. Ther. Res., 38, 847 (1975)
  • • Pinder, et al.: Drugs, 10, 241 (1975)
  • • Caccia, S., et al.: Eur. J. Clin. Pharmacol., 29, 221 (1975)
  • • Finner, N., et al.: Curr. Ther. Res., 38, 847 (1975)
  • • Pinder, et al.: Drugs, 10, 241 (1975)
  • • Caccia, S., et al.: Eur. J. Clin. Pharmacol., 29, 221 (1975)
  • • Finner, N., et al.: Curr. Ther. Res., 38, 847 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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