[2-(dimethylamino)ethyl]({[2-(trifluoromethoxy)phenyl]methyl})amine dihydrochloride

• ChemBase ID: 55678
• Molecular Formular: C12H19Cl2F3N2O
• Molecular Mass: 335.1932696
• Monoisotopic Mass: 334.08265326
• SMILES: C(Oc1c(CNCCN(C)C)cccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: CN(CCNCc1ccccc1OC(F)(F)F)C.Cl.Cl
• InChI: InChI=1S/C12H17F3N2O.2ClH/c1-17(2)8-7-16-9-10-5-3-4-6-11(10)18-12(13,14)15;;/h3-6,16H,7-9H2,1-2H3;2*1H
• InChIKey: HQLWBIFYHKEKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl]({[2-(trifluoromethoxy)phenyl]methyl})amine dihydrochloride
• IUPAC Traditional name: [2-(dimethylamino)ethyl]({[2-(trifluoromethoxy)phenyl]methyl})amine dihydrochloride
• Synonyms: N,N-Dimethyl-N'-[2-(trifluoromethoxy)benzyl]-ethane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD18071375
• PubChem SID: 162060441
• PubChem CID: 56773696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21548136
• LogD (pH = 7.4): 1.3881581
• Log P: 2.9813507
• Molar Refractivity: 60.3954 cm^3
• Polarizability: 24.327496 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false