2-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)amino]anilinium chloride

• ChemBase ID: 93668
• Molecular Formular: C14H14Cl2F3N4
• Molecular Mass: 366.1889696
• Monoisotopic Mass: 365.05476149
• SMILES: [Cl-].n1cc(cc(c1NCCNc1c(cccc1)[NH2+])Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCCNc1ccccc1[NH2+])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C14H14ClF3N4.ClH/c15-10-7-9(14(16,17)18)8-22-13(10)21-6-5-20-12-4-2-1-3-11(12)19;/h1-4,7-8,20H,5-6,19H2,(H,21,22);1H
• InChIKey: WUZYRZBHXYUFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)amino]anilinium chloride
• IUPAC Traditional name: 2-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)amino]anilinium chloride
• Synonyms: 2-[(2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)amino]benzenaminium chloride

Database IDs

• MDL Number: MFCD00793064
• PubChem SID: 162080353
• PubChem CID: 2783011

CALCULATED PROPERTIES

• Acid pKa: 18.407696
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6585276
• LogD (pH = 7.4): 2.7490084
• Log P: 2.7502751
• Molar Refractivity: 94.4009 cm^3
• Polarizability: 29.458118 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-185°C

Safety Information

• Storage Warning: Irritant