1-[2-(trifluoromethyl)pyridin-4-yl]ethan-1-amine

• ChemBase ID: 814846
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(C)(N)c1cc(ncc1)C(F)(F)F
• Canonical SMILES: CC(c1ccnc(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2/c1-5(12)6-2-3-13-7(4-6)8(9,10)11/h2-5H,12H2,1H3
• InChIKey: HINKKEGFYGRYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)pyridin-4-yl]ethan-1-amine
• IUPAC Traditional name: 1-[2-(trifluoromethyl)pyridin-4-yl]ethanamine
• Synonyms: 1-(2-(trifluoromethyl)pyridin-4-yl)ethanamine

Database IDs

• CAS Number: 1060811-09-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.414039
• LogD (pH = 7.4): -0.38790667
• Log P: 1.5616157
• Molar Refractivity: 42.395 cm^3
• Polarizability: 15.794751 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%