(1S)-2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 811186
• Molecular Formular: C7H8ClF3N2
• Molecular Mass: 212.6000296
• Monoisotopic Mass: 212.03281061
• SMILES: Cl.N[C@H](C(F)(F)F)c1cnccc1
• Canonical SMILES: N[C@H](C(F)(F)F)c1cccnc1.Cl
• InChI: InChI=1S/C7H7F3N2.ClH/c8-7(9,10)6(11)5-2-1-3-12-4-5;/h1-4,6H,11H2;1H/t6-;/m0./s1
• InChIKey: NLDVAGWIUPSGQC-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(pyridin-3-yl)ethanamine hydrochloride
• Synonyms: (S)-2,2,2-TRIFLUORO-1-PYRIDIN-3-YL-ETHYLAMINEHYDROCHLORIDE

Database IDs

• CAS Number: 336105-46-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.839322
• LogD (pH = 7.4): 0.8954432
• Log P: 0.8962051
• Molar Refractivity: 37.4948 cm^3
• Polarizability: 14.012574 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%