N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine hydrochloride

• ChemBase ID: 241750
• Molecular Formular: C8H10Cl2F3N3
• Molecular Mass: 276.0863096
• Monoisotopic Mass: 275.02038736
• SMILES: C(c1cc(c(nc1)NCCN)Cl)(F)(F)F.Cl
• Canonical SMILES: NCCNc1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C8H9ClF3N3.ClH/c9-6-3-5(8(10,11)12)4-15-7(6)14-2-1-13;/h3-4H,1-2,13H2,(H,14,15);1H
• InChIKey: ZAEIUPCKPWYALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine hydrochloride
• Synonyms: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine hydrochloride

Database IDs

• MDL Number: MFCD06795587
• PubChem SID: 164297660
• PubChem CID: 71756861

CALCULATED PROPERTIES

• Acid pKa: 18.44686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4910557
• LogD (pH = 7.4): -0.64828986
• Log P: 1.5077184
• Molar Refractivity: 53.1367 cm^3
• Polarizability: 18.986488 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%