[2-chloro-6-(trifluoromethyl)pyridin-4-yl]methanamine

• ChemBase ID: 813687
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: C(N)c1cc(nc(c1)C(F)(F)F)Cl
• Canonical SMILES: NCc1cc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-6-2-4(3-12)1-5(13-6)7(9,10)11/h1-2H,3,12H2
• InChIKey: RPUXBIDOELRMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(trifluoromethyl)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-chloro-6-(trifluoromethyl)pyridin-4-yl]methanamine
• Synonyms: (2-chloro-6-(trifluoromethyl)pyridin-4-yl)methanamine

Database IDs

• CAS Number: 1060810-25-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94912416
• LogD (pH = 7.4): 0.325317
• Log P: 1.9692625
• Molar Refractivity: 43.8423 cm^3
• Polarizability: 16.059425 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%