3-(4-chlorophenyl)-3-(trifluoroacetamido)propanamide

• ChemBase ID: 41187
• Molecular Formular: C11H10ClF3N2O2
• Molecular Mass: 294.6575096
• Monoisotopic Mass: 294.03828991
• SMILES: C(=O)(NC(CC(=O)N)c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: NC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3N2O2/c12-7-3-1-6(2-4-7)8(5-9(16)18)17-10(19)11(13,14)15/h1-4,8H,5H2,(H2,16,18)(H,17,19)
• InChIKey: YWIIDDAJCQDROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-(trifluoroacetamido)propanamide
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-(trifluoroacetamido)propanamide
• Synonyms: 3-(4-Chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanamide; 3-(4-Chlorophenyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanamide

Database IDs

• MDL Number: MFCD03012828
• PubChem SID: 162045950
• PubChem CID: 2783032

CALCULATED PROPERTIES

• Acid pKa: 4.951378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1124605
• LogD (pH = 7.4): 0.69091535
• Log P: 1.6220547
• Molar Refractivity: 62.0666 cm^3
• Polarizability: 23.400597 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243 °C; 241-243°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%