2-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine

• ChemBase ID: 804377
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: NCCc1cncc(c1)C(F)(F)F
• Canonical SMILES: NCCc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7-3-6(1-2-12)4-13-5-7/h3-5H,1-2,12H2
• InChIKey: NBUBEHXBLFQCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyridin-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)pyridin-3-yl]ethanamine
• Synonyms: 2-(5-TRIFLUOROMETHYL-PYRIDIN-3-YL)-ETHYLAMINE

Database IDs

• CAS Number: 1000504-75-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9559369
• LogD (pH = 7.4): -1.1608044
• Log P: 1.0478516
• Molar Refractivity: 43.1032 cm^3
• Polarizability: 15.727063 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%