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

• ChemBase ID: 139047
• Molecular Formular: C10H10F3NO
• Molecular Mass: 217.1877096
• Monoisotopic Mass: 217.07144861
• SMILES: C[C@@H](c1ccccc1)NC(=O)C(F)(F)F
• Canonical SMILES: C[C@@H](c1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO/c1-7(8-5-3-2-4-6-8)14-9(15)10(11,12)13/h2-7H,1H3,(H,14,15)/t7-/m0/s1
• InChIKey: ZJFCMJDNHPXGBY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
• Synonyms: 2,2,2-Trifluoro-N-[(S)-α-methylbenzyl]acetamide; 2,2,2-三氟-N-[(S)-α-甲苄基]乙酰胺

Database IDs

• CAS Number: 39995-51-2
• MDL Number: MFCD00192526
• PubChem SID: 24864840; 162233298
• PubChem CID: 778452

CALCULATED PROPERTIES

• Acid pKa: 5.790215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3117118
• LogD (pH = 7.4): 1.5979869
• Log P: 2.4667645
• Molar Refractivity: 49.4042 cm^3
• Polarizability: 18.2471 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95 °C(lit.)
• Optical Rotation: [α]20/D -140±5°, c = 1 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: CF3CONHCH(CH3)C6H5