{[2-chloro-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine

• ChemBase ID: 803054
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: N(C)Cc1c(ncc(c1)C(F)(F)F)Cl
• Canonical SMILES: CNCc1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H8ClF3N2/c1-13-3-5-2-6(8(10,11)12)4-14-7(5)9/h2,4,13H,3H2,1H3
• InChIKey: HCCNNUZSXJUFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-chloro-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[2-chloro-5-(trifluoromethyl)pyridin-3-yl]methyl}(methyl)amine
• Synonyms: (2-CHLORO-5-TRIFLUOROMETHYL-PYRIDIN-3-YLMETHYL)-METHYL-AMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69850194
• LogD (pH = 7.4): 1.0071698
• Log P: 2.0159926
• Molar Refractivity: 48.9889 cm^3
• Polarizability: 17.84351 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%