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

• ChemBase ID: 50719
• Molecular Formular: C10H8F3N3O6
• Molecular Mass: 323.1822296
• Monoisotopic Mass: 323.03651965
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1O)CCNC(=O)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(CCNC(=O)C(F)(F)F)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C10H8F3N3O6/c11-10(12,13)9(18)14-2-1-5-3-6(15(19)20)4-7(8(5)17)16(21)22/h3-4,17H,1-2H2,(H,14,18)
• InChIKey: WZAQNOUVPIHSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14581637
• PubChem SID: 162055482
• PubChem CID: 44196619

CALCULATED PROPERTIES

• Acid pKa: 3.85986
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17087032
• LogD (pH = 7.4): -0.9048107
• Log P: 1.9152538
• Molar Refractivity: 66.3707 cm^3
• Polarizability: 23.271257 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%