4-[2-(diethylamino)ethoxy]-2-(trifluoromethyl)aniline dihydrochloride

• ChemBase ID: 20250
• Molecular Formular: C13H21Cl2F3N2O
• Molecular Mass: 349.2198496
• Monoisotopic Mass: 348.09830332
• SMILES: c1c(c(cc(c1)OCCN(CC)CC)C(F)(F)F)N.Cl.Cl
• Canonical SMILES: CCN(CCOc1ccc(c(c1)C(F)(F)F)N)CC.Cl.Cl
• InChI: InChI=1S/C13H19F3N2O.2ClH/c1-3-18(4-2)7-8-19-10-5-6-12(17)11(9-10)13(14,15)16;;/h5-6,9H,3-4,7-8,17H2,1-2H3;2*1H
• InChIKey: KDIMWUARKBLYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)ethoxy]-2-(trifluoromethyl)aniline dihydrochloride
• IUPAC Traditional name: 4-[2-(diethylamino)ethoxy]-2-(trifluoromethyl)aniline dihydrochloride
• Synonyms: N-{2-[4-Amino-3-(trifluoromethyl)phenoxy]ethyl}-N,N-diethylamine dihydrochloride

Database IDs

• MDL Number: MFCD10687209
• PubChem SID: 160983557
• PubChem CID: 46735585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7539392
• LogD (pH = 7.4): 0.62597275
• Log P: 2.5967574
• Molar Refractivity: 70.7116 cm^3
• Polarizability: 25.774086 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false