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

• ChemBase ID: 49946
• Molecular Formular: C12H9ClF3N3
• Molecular Mass: 287.6681696
• Monoisotopic Mass: 287.04370964
• SMILES: C(c1cc(c(nc1)NCc1ncccc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCc1ccccn1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3/c13-10-5-8(12(14,15)16)6-18-11(10)19-7-9-3-1-2-4-17-9/h1-6H,7H2,(H,18,19)
• InChIKey: JIOFKKUTPMHPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12443873
• PubChem SID: 162054709
• PubChem CID: 29769042

CALCULATED PROPERTIES

• Acid pKa: 16.503588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8839347
• LogD (pH = 7.4): 2.8928602
• Log P: 2.8929749
• Molar Refractivity: 67.1204 cm^3
• Polarizability: 24.199932 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false