Basic information
- CAS
23602-78-0- Standard SMILES
CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1- InChIKey
CJAVTWRYCDNHSM-UHFFFAOYSA-N- Molecular formula
- C19H20F3NO2
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.14461337
Overview
Benzoic acid 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl ester is a benzoate ester.
Names & identifiers
- Preferred name
- Benfluorex
- IUPAC
- 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
- English name
- Benfluorex hydrochloride
- Molecular formula
- C19H20F3NO2
- Molecular weight
- 351.36
Names & synonyms
benfluorexBenfluramate23602-78-0MediaxalN-(2-Benzoyloxyethyl)norfenfluramine403FO0NQG3NSC-757396DTXSID50484712-((1-(3-(trifluoromethyl)phenyl)propan-2-yl)amino)ethyl benzoate2-({1-[3-(Trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate780 SERefChem:916827
Show more names
s780s992S-780jp992se780SE-780D07192BENFLUREX
DTXCID10284451-(2-trifluoromethylphenyl)-2-(benzoyloxyethyl)aminopropane HCl1-(3-trifluoromethylphenyl)-2-(N-(2-benzoyloxyethyl)amino)propane245-777-9MinolipJP 9922-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoateBenfluorexum
Database identifiers
- CAS
23602-78-0- PubChem CID
- 2318
- DTXSID
DTXSID5048471- ChEMBL
CHEMBL400599
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
Collision Cross Section175.06 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 420.5 · 420.5±45.0 °C(Predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- pka
- 8.23 · 8.23±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 403 FO0NQG3 · 403FO0NQG3
- WGK Germany
- 2 · 2
- RTECS
- 8275000 · KL8275000
- Toxicity
- 50 oral · LD50 oral in mouse: 2300mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - Ethanol, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]-, 1-benzoate: Environment tier I assessment
Safety data
- wgk
- 2
- rtecs
- KL8275000
- Toxicity
- LD50 oral in mouse: 2300mg/kg
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
MeSH Pharmacological Classification
Substances that lower the levels of certain LIPIDS in the BLOOD. They are used to treat HYPERLIPIDEMIAS.
Agents that are used to suppress appetite.
Applications
Usesantihyperlipoproteinemic
Upstream & downstream products
Upstream raw materials
Suppliers13 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
InvivoChem中国13549236410 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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