1-[2-chloro-6-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase ID: 803031
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: NC(C)c1c(nc(cc1)C(F)(F)F)Cl
• Canonical SMILES: CC(c1ccc(nc1Cl)C(F)(F)F)N
• InChI: InChI=1S/C8H8ClF3N2/c1-4(13)5-2-3-6(8(10,11)12)14-7(5)9/h2-4H,13H2,1H3
• InChIKey: VBOBDQRDNMGLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-6-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC Traditional name: 1-[2-chloro-6-(trifluoromethyl)pyridin-3-yl]ethanamine
• Synonyms: 1-(2-CHLORO-6-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.53956884
• LogD (pH = 7.4): 0.7127436
• Log P: 2.3858376
• Molar Refractivity: 48.2611 cm^3
• Polarizability: 17.847841 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%