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

• ChemBase ID: 99380
• Molecular Formular: C7H8ClF3N2
• Molecular Mass: 212.6000296
• Monoisotopic Mass: 212.03281061
• SMILES: n1c(ccc(c1)C(F)(F)F)CN.Cl
• Canonical SMILES: NCc1ccc(cn1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H7F3N2.ClH/c8-7(9,10)5-1-2-6(3-11)12-4-5;/h1-2,4H,3,11H2;1H
• InChIKey: HVXHWBMLTSDYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-2-yl]methanamine hydrochloride
• Synonyms: [5-(Trifluoromethyl)pyridin-2-yl]methylamine hydrochloride; 2-(Aminomethyl)-5-(trifluoromethyl)pyridine hydrochloride; (5-(Trifluoromethyl)pyridin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 871826-12-9
• PubChem SID: 162085648
• PubChem CID: 17749874

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

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%