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

• ChemBase ID: 99503
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: n1c(c(ccc1)C(F)(F)F)CN
• Canonical SMILES: NCc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-2-1-3-12-6(5)4-11/h1-3H,4,11H2
• InChIKey: WJKDJSRGLDAXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)pyridin-2-yl]methanamine
• IUPAC Traditional name: [3-(trifluoromethyl)pyridin-2-yl]methanamine
• Synonyms: [3-(Trifluoromethyl)pyridin-2-yl]methylamine; 2-(Aminomethyl)-3-(trifluoromethyl)pyridine; (3-(TRIFLUOROMETHYL)PYRIDIN-2-YL)METHANAMINE

Database IDs

• CAS Number: 886371-24-0
• PubChem SID: 162085768
• PubChem CID: 3830223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7551067
• LogD (pH = 7.4): -0.100672096
• Log P: 0.8406622
• Molar Refractivity: 37.826 cm^3
• Polarizability: 14.000328 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 98%