2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide

• ChemBase ID: 50700
• Molecular Formular: C11H10F3N3O6
• Molecular Mass: 337.2088096
• Monoisotopic Mass: 337.05216972
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1OC)CCNC(=O)C(F)(F)F
• Canonical SMILES: COc1c(CCNC(=O)C(F)(F)F)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H10F3N3O6/c1-23-9-6(2-3-15-10(18)11(12,13)14)4-7(16(19)20)5-8(9)17(21)22/h4-5H,2-3H2,1H3,(H,15,18)
• InChIKey: JZODKUSYIZSQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[2-(2-methoxy-3,5-dinitrophenyl)ethyl]acetamide
• Synonyms: 2,2,2-Trifluoro-N-(2-methoxy-3,5-dinitrophenethyl) acetamide; 2,2,2-trifluoro-N-(2-methoxy-3,5-dinitrophenethyl)acetamide

Database IDs

• MDL Number: MFCD14581628
• PubChem SID: 162055463
• PubChem CID: 44195952

CALCULATED PROPERTIES

• Acid pKa: 5.278362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7108481
• LogD (pH = 7.4): 1.1428002
• Log P: 2.061148
• Molar Refractivity: 70.853 cm^3
• Polarizability: 25.096514 Å^3
• Polar Surface Area: 129.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%