1-[2-chloro-5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase ID: 803052
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: NC(C)c1c(ncc(c1)C(F)(F)F)Cl
• Canonical SMILES: CC(c1cc(cnc1Cl)C(F)(F)F)N
• InChI: InChI=1S/C8H8ClF3N2/c1-4(13)6-2-5(8(10,11)12)3-14-7(6)9/h2-4H,13H2,1H3
• InChIKey: FJXZHOCVLWDZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC Traditional name: 1-[2-chloro-5-(trifluoromethyl)pyridin-3-yl]ethanamine
• Synonyms: 1-(2-CHLORO-5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91069376
• LogD (pH = 7.4): 0.38633713
• Log P: 1.9999871
• Molar Refractivity: 48.6331 cm^3
• Polarizability: 17.843462 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%