Product Ingredient Fenfluramine hydrochloridefor DB00574 (Fenfluramine)

Name
Fenfluramine hydrochloride
Drug
DB00574 (Fenfluramine)
Structure
Thumb
Synonyms
Fenfluramine HCl
UNII
3KC089243P
CAS Number
404-82-0
Weight
Average: 267.718
Monoisotopic: 267.100161871
Chemical Formula
C12H17ClF3N
InChI Key
ZXKXJHAOUFHNAS-UHFFFAOYSA-N
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
IUPAC Name
ethyl({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine hydrochloride
SMILES
Cl.CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
External Links
PubChem Compound
91452
ChemSpider
82580
ChEBI
59729
ChEMBL
CHEMBL2106217
Predicted Properties
PropertyValueSource
Water Solubility0.0215 mg/mLALOGPS
logP3.3ALOGPS
logP3.47ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)10.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.2 m3·mol-1ChemAxon
Polarizability22.74 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon