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

• ChemBase ID: 49234
• Molecular Formular: C8H8ClF3N2
• Molecular Mass: 224.6107296
• Monoisotopic Mass: 224.03281061
• SMILES: C(c1cc(c(nc1)NCC)Cl)(F)(F)F
• Canonical SMILES: CCNc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H8ClF3N2/c1-2-13-7-6(9)3-5(4-14-7)8(10,11)12/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: MKBUJCYCRMOWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11122453
• PubChem SID: 162053997
• PubChem CID: 29553245

CALCULATED PROPERTIES

• Acid pKa: 19.52091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.654371
• LogD (pH = 7.4): 2.6614194
• Log P: 2.6615102
• Molar Refractivity: 49.9355 cm^3
• Polarizability: 17.472647 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false