1,1,1-trifluoro-2-methylpropan-2-amine hydrochloride

• ChemBase ID: 179076
• Molecular Formular: C4H9ClF3N
• Molecular Mass: 163.5691696
• Monoisotopic Mass: 163.03756163
• SMILES: Cl.C(C(N)(C)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C4H8F3N.ClH/c1-3(2,8)4(5,6)7;/h8H2,1-2H3;1H
• InChIKey: CHLSBKZIORHVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-methylpropan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluoro-2-methylpropan-2-amine hydrochloride
• Synonyms: 2,2,2-Trifluoro-1,1-dimethylethylamine Hydrochloride; 1,1,1-Trifluoro-2-methylpropan-2-amine Hydrochloride; 1,1,1-Trifluoro-2-methyl-2-propanamine Hydrochloride; 1,1,1-trifluoro-2-methylpropan-2-amine hydrochloride

Database IDs

• CAS Number: 174886-04-5
• PubChem SID: 164234986
• PubChem CID: 44890797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.63215643
• LogD (pH = 7.4): 1.0187553
• Log P: 1.0267891
• Molar Refractivity: 24.4259 cm^3
• Polarizability: 9.131 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - T790690

1,1,1-Trifluoro-2-methyl-2-propanamine is used in the preparation of peptides as NS3-serine protease inhibitors of hepatitis C virus.

REFERENCES

• Sarek., et al.: J. Med. Chem., 46, 5402 (2003)
• Sami., et al.: Eur. J. Pharm. Sci., 29, 1 (2003)