N-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-amine dihydrochloride

• ChemBase ID: 255766
• Molecular Formular: C8H12Cl2F3N3
• Molecular Mass: 278.1021896
• Monoisotopic Mass: 277.03603742
• SMILES: C(c1cnc(NCCN)cc1)(F)(F)F.Cl.Cl
• Canonical SMILES: NCCNc1ccc(cn1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H10F3N3.2ClH/c9-8(10,11)6-1-2-7(14-5-6)13-4-3-12;;/h1-2,5H,3-4,12H2,(H,13,14);2*1H
• InChIKey: QTINNXWOQWNJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-amine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-5-(trifluoromethyl)pyridin-2-amine dihydrochloride
• Synonyms: N-(2-aminoethyl)-N-[5-(trifluoromethyl)pyridin-2-yl]amine dihydrochloride

Database IDs

• MDL Number: MFCD09971679
• PubChem SID: 164311676
• PubChem CID: 42883597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.10522
• LogD (pH = 7.4): -1.2524849
• Log P: 0.9036737
• Molar Refractivity: 48.3319 cm^3
• Polarizability: 16.973825 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%