2-[6-(trifluoromethyl)pyridin-2-yl]ethan-1-amine

• ChemBase ID: 804373
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: NCCc1nc(ccc1)C(F)(F)F
• Canonical SMILES: NCCc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7-3-1-2-6(13-7)4-5-12/h1-3H,4-5,12H2
• InChIKey: CUMPHXGSZPTDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(trifluoromethyl)pyridin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[6-(trifluoromethyl)pyridin-2-yl]ethanamine
• Synonyms: 2-(6-TRIFLUOROMETHYL-PYRIDIN-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 1000504-55-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5320082
• LogD (pH = 7.4): -0.6592888
• Log P: 1.4635253
• Molar Refractivity: 42.1534 cm^3
• Polarizability: 15.730652 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%