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

• ChemBase ID: 815750
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(Cc1cc(ncc1)C(F)(F)F)N
• Canonical SMILES: NCCc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)7-5-6(1-3-12)2-4-13-7/h2,4-5H,1,3,12H2
• InChIKey: SCZAEKUFRKAEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060811-11-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.571785
• LogD (pH = 7.4): -0.806066
• Log P: 1.4337019
• Molar Refractivity: 42.7312 cm^3
• Polarizability: 15.728945 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%