2,2,2-trifluoro-N-[(2S)-1-phenylpropan-2-yl]acetamide

• ChemBase ID: 179046
• Molecular Formular: C11H12F3NO
• Molecular Mass: 231.2142896
• Monoisotopic Mass: 231.08709867
• SMILES: C([C@@H](NC(=O)C(F)(F)F)C)c1ccccc1
• Canonical SMILES: C[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO/c1-8(15-10(16)11(12,13)14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)/t8-/m0/s1
• InChIKey: DMOCTORDHSLHLA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[(2S)-1-phenylpropan-2-yl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[(2S)-1-phenylpropan-2-yl]acetamide
• Synonyms: 2,2,2-Trifluoro-N-[(1S)-1-methyl-2-phenylethyl]acetamide; (S)-2,2,2-Trifluoro-N-(1-methyl-2-phenylethyl)ethanamide; 2,2,2-Trifluoro-N-((1S)-1-methyl-2-phenylethyl)acetamide; N-Trifluoroacetyl (S)-Amphetamine

Database IDs

• CAS Number: 62840-99-7
• PubChem SID: 164234956
• PubChem CID: 53767864

CALCULATED PROPERTIES

• Acid pKa: 6.302638
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6996262
• LogD (pH = 7.4): 2.0097394
• Log P: 2.7554257
• Molar Refractivity: 54.1592 cm^3
• Polarizability: 20.052216 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T786851

Protected Amphetamine derivative

REFERENCES

• Hasegawa, C., et al.: Anal. Bioanal. Chem., 389, 563 (2007)