(1S)-1-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase ID: 803896
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: N[C@@H](C)c1cncc(c1)C(F)(F)F
• Canonical SMILES: C[C@@H](c1cncc(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2/c1-5(12)6-2-7(4-13-3-6)8(9,10)11/h2-5H,12H2,1H3/t5-/m0/s1
• InChIKey: FOSLZNWVZVYSMY-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[5-(trifluoromethyl)pyridin-3-yl]ethanamine
• Synonyms: (1S)-1-[5-(TRIFLUOROMETHYL)(3-PYRIDYL)]ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7856843
• LogD (pH = 7.4): -0.6782557
• Log P: 1.1757653
• Molar Refractivity: 42.767 cm^3
• Polarizability: 15.791833 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%