[5-(trifluoromethyl)pyridin-2-yl]methanamine

• ChemBase ID: 812255
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: C(N)c1ncc(cc1)C(F)(F)F
• Canonical SMILES: NCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-1-2-6(3-11)12-4-5/h1-2,4H,3,11H2
• InChIKey: HVQOLQUEKRHKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-2-yl]methanamine
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-2-yl]methanamine
• Synonyms: (5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)METHANAMINE

Database IDs

• CAS Number: 164341-39-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8722688
• LogD (pH = 7.4): -0.28268152
• Log P: 0.8406622
• Molar Refractivity: 37.826 cm^3
• Polarizability: 14.000355 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%