3-chloro-6-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 812730
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: n1c(c(ccc1C(F)(F)F)Cl)N
• Canonical SMILES: Clc1ccc(nc1N)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-3-1-2-4(6(8,9)10)12-5(3)11/h1-2H,(H2,11,12)
• InChIKey: MXLDGVNJAZZYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-chloro-6-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-AMINO-3-CHLORO-6-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 886762-09-0

CALCULATED PROPERTIES

• Acid pKa: 19.758226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3888113
• LogD (pH = 7.4): 2.388848
• Log P: 2.3888485
• Molar Refractivity: 39.3215 cm^3
• Polarizability: 13.926883 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%