2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 290870
• Molecular Formular: C7H8ClF3N2
• Molecular Mass: 212.6000296
• Monoisotopic Mass: 212.03281061
• SMILES: FC(F)(F)C(N)c1ncccc1.Cl
• Canonical SMILES: NC(C(F)(F)F)c1ccccn1.Cl
• InChI: InChI=1S/C7H7F3N2.ClH/c8-7(9,10)6(11)5-3-1-2-4-12-5;/h1-4,6H,11H2;1H
• InChIKey: CQZMNGPRQBZYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethanamine hydrochloride
• Synonyms: 2,2,2-Trifluoro-1-(pyridin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1187929-38-9
• PubChem SID: 180676401
• PubChem CID: 53407256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1072259
• LogD (pH = 7.4): 1.1295737
• Log P: 1.1298662
• Molar Refractivity: 37.0477 cm^3
• Polarizability: 14.013559 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%