2-(2,2,2-trifluoroethoxy)ethan-1-amine hydrochloride

• ChemBase ID: 255874
• Molecular Formular: C4H9ClF3NO
• Molecular Mass: 179.5685696
• Monoisotopic Mass: 179.03247625
• SMILES: C(F)(F)(F)COCCN.Cl
• Canonical SMILES: NCCOCC(F)(F)F.Cl
• InChI: InChI=1S/C4H8F3NO.ClH/c5-4(6,7)3-9-2-1-8;/h1-3,8H2;1H
• InChIKey: WQXHWCKAXLERPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)ethanamine hydrochloride
• Synonyms: 2-(2,2,2-trifluoroethoxy)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD03196899
• PubChem SID: 164311784
• PubChem CID: 17385258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7004232
• LogD (pH = 7.4): -1.7245986
• Log P: 0.28266186
• Molar Refractivity: 26.4124 cm^3
• Polarizability: 9.945719 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%