2,2,2-trifluoro-1-(4-methylpyridin-3-yl)ethan-1-amine

• ChemBase ID: 815077
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(C(F)(F)F)(N)c1cnccc1C
• Canonical SMILES: NC(C(F)(F)F)c1cnccc1C
• InChI: InChI=1S/C8H9F3N2/c1-5-2-3-13-4-6(5)7(12)8(9,10)11/h2-4,7H,12H2,1H3
• InChIKey: UOPYSDQDQRHCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methylpyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methylpyridin-3-yl)ethanamine
• Synonyms: 2,2,2-trifluoro-1-(4-methylpyridin-3-yl)ethanamine

Database IDs

• CAS Number: 1060804-99-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3194131
• LogD (pH = 7.4): 1.4083899
• Log P: 1.4096265
• Molar Refractivity: 42.536 cm^3
• Polarizability: 15.736463 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%