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

• ChemBase ID: 291934
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: Nc1ncc(Cl)cc1C(F)(F)F
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C6H4ClF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12)
• InChIKey: WPGLCXZKCAARBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 5-chloro-3-(trifluoromethyl)pyridin-2-amine
• Synonyms: 5-Chloro-3-(trifluoromethyl)pyridin-2-amine

Database IDs

• CAS Number: 79456-33-0
• MDL Number: MFCD13185329
• PubChem SID: 180677465
• PubChem CID: 18988859

CALCULATED PROPERTIES

• Acid pKa: 19.521662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9936262
• LogD (pH = 7.4): 2.002879
• Log P: 2.002998
• Molar Refractivity: 39.6935 cm^3
• Polarizability: 13.9133 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%