2,2,2-trifluoro-1-(pyridin-4-yl)ethan-1-amine

• ChemBase ID: 807566
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(C(F)(F)F)(N)c1ccncc1
• Canonical SMILES: NC(C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6(11)5-1-3-12-4-2-5/h1-4,6H,11H2
• InChIKey: CWCZMOYKIBMJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-4-yl)ethan-1-amine
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-4-yl)ethanamine
• Synonyms: 2,2,2-TRIFLUORO-1-(PYRIDIN-4-YL)ETHANAMINE

Database IDs

• CAS Number: 1060815-28-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8316693
• LogD (pH = 7.4): 0.8953336
• Log P: 0.8962051
• Molar Refractivity: 37.4948 cm^3
• Polarizability: 14.012294 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%