diethyl(2-{[3-(trifluoromethyl)phenyl]amino}ethyl)amine dihydrochloride

• ChemBase ID: 246682
• Molecular Formular: C13H21Cl2F3N2
• Molecular Mass: 333.2204496
• Monoisotopic Mass: 332.1033887
• SMILES: C(c1cc(NCCN(CC)CC)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: CCN(CCNc1cccc(c1)C(F)(F)F)CC.Cl.Cl
• InChI: InChI=1S/C13H19F3N2.2ClH/c1-3-18(4-2)9-8-17-12-7-5-6-11(10-12)13(14,15)16;;/h5-7,10,17H,3-4,8-9H2,1-2H3;2*1H
• InChIKey: IQHRNUKIXFVYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(2-{[3-(trifluoromethyl)phenyl]amino}ethyl)amine dihydrochloride
• IUPAC Traditional name: diethyl(2-{[3-(trifluoromethyl)phenyl]amino}ethyl)amine dihydrochloride
• Synonyms: diethyl(2-{[3-(trifluoromethyl)phenyl]amino}ethyl)amine dihydrochloride

Database IDs

• PubChem SID: 164302592
• PubChem CID: 71758048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3163218
• LogD (pH = 7.4): 1.0055257
• Log P: 3.0561328
• Molar Refractivity: 69.7418 cm^3
• Polarizability: 25.037922 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 4.319

Product Information

• Purity: 95%