ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine hydrochloride

• ChemBase ID: 131427
• Molecular Formular: C12H17ClF3N
• Molecular Mass: 267.7182896
• Monoisotopic Mass: 267.10016189
• SMILES: CCNC(C)Cc1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: CCNC(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
• InChIKey: ZXKXJHAOUFHNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine hydrochloride
• IUPAC Traditional name: redux hydrochloride
• Synonyms: (±)-N-Ethyl-α-methyl-m-[trifluoromethyl]phenethylamine hydrochloride; (±)-Fenfluramine hydrochloride

Database IDs

• CAS Number: 16105-77-4
• MDL Number: MFCD00058016
• PubChem SID: 162225705; 24894965
• PubChem CID: 91452

CALCULATED PROPERTIES

• Log P: 3.4714873
• Molar Refractivity: 59.2021 cm^3
• Polarizability: 21.97514 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24381867
• LogD (pH = 7.4): 0.7935381

PROPERTIES

Safety Information

• RTECS: DA0295500
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 22-28-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: USDEA Schedule IV

DETAILS

Sigma Aldrich - F8507

Biochem/physiol Actions
Neurotoxic on prolonged administration or at high dosage; releases serotonin from axon terminals by a nonexocytotic mechanism; anorectic