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

• ChemBase ID: 36184
• Molecular Formular: C7H9Cl2F3N2
• Molecular Mass: 249.0609696
• Monoisotopic Mass: 248.00948832
• SMILES: C(C(c1ncccc1)N)(F)(F)F.Cl.Cl
• Canonical SMILES: NC(C(F)(F)F)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C7H7F3N2.2ClH/c8-7(9,10)6(11)5-3-1-2-4-12-5;;/h1-4,6H,11H2;2*1H
• InChIKey: FRNNRJQVLJOGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 503173-14-6
• MDL Number: MFCD16872039
• PubChem SID: 160999491
• PubChem CID: 56829425

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false