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

• ChemBase ID: 100184
• Molecular Formular: C7H8ClF3N2
• Molecular Mass: 212.6000296
• Monoisotopic Mass: 212.03281061
• SMILES: n1c(c(ccc1)C(F)(F)F)CN.Cl
• Canonical SMILES: NCc1ncccc1C(F)(F)F.Cl
• InChI: InChI=1S/C7H7F3N2.ClH/c8-7(9,10)5-2-1-3-12-6(5)4-11;/h1-3H,4,11H2;1H
• InChIKey: YWIVAUJFAGZFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105323
• PubChem CID: 17998869

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