N-(2-aminoethyl)-3-(trifluoromethyl)pyridin-2-amine dihydrochloride

• ChemBase ID: 259831
• Molecular Formular: C8H12Cl2F3N3
• Molecular Mass: 278.1021896
• Monoisotopic Mass: 277.03603742
• SMILES: C(c1c(nccc1)NCCN)(F)(F)F.Cl.Cl
• Canonical SMILES: NCCNc1ncccc1C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H10F3N3.2ClH/c9-8(10,11)6-2-1-4-13-7(6)14-5-3-12;;/h1-2,4H,3,5,12H2,(H,13,14);2*1H
• InChIKey: RBDQAUKGAIQYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-(trifluoromethyl)pyridin-2-amine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-3-(trifluoromethyl)pyridin-2-amine dihydrochloride
• Synonyms: N-(2-aminoethyl)-3-(trifluoromethyl)pyridin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197046
• PubChem SID: 164315741
• PubChem CID: 42945003

CALCULATED PROPERTIES

• Acid pKa: 18.499958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1119626
• LogD (pH = 7.4): -1.2525675
• Log P: 0.9036737
• Molar Refractivity: 48.3319 cm^3
• Polarizability: 16.974533 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%