N-benzyl-3,5,6-trifluoropyridin-2-amine

• ChemBase ID: 52705
• Molecular Formular: C12H9F3N2
• Molecular Mass: 238.2084696
• Monoisotopic Mass: 238.07178296
• SMILES: c1(c(nc(c(c1)F)NCc1ccccc1)F)F
• Canonical SMILES: Fc1cc(F)c(nc1NCc1ccccc1)F
• InChI: InChI=1S/C12H9F3N2/c13-9-6-10(14)12(17-11(9)15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
• InChIKey: KHLIZFGDNXKGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3,5,6-trifluoropyridin-2-amine
• IUPAC Traditional name: N-benzyl-3,5,6-trifluoropyridin-2-amine
• Synonyms: N-Benzyl-3,5,6-trifluoropyridin-2-amine

Database IDs

• CAS Number: 189281-25-2
• MDL Number: MFCD09955307
• PubChem SID: 162057468
• PubChem CID: 22121263

CALCULATED PROPERTIES

• Acid pKa: 15.852052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3693187
• LogD (pH = 7.4): 3.3693187
• Log P: 3.3693187
• Molar Refractivity: 60.6849 cm^3
• Polarizability: 21.130302 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

Product Information

• Purity: 95%