N-[2-(2-bromo-3,5-dinitrophenyl)ethyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 50725
• Molecular Formular: C10H7BrF3N3O5
• Molecular Mass: 386.0788896
• Monoisotopic Mass: 384.952117
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])cc(c1Br)CCNC(=O)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(CCNC(=O)C(F)(F)F)c(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C10H7BrF3N3O5/c11-8-5(1-2-15-9(18)10(12,13)14)3-6(16(19)20)4-7(8)17(21)22/h3-4H,1-2H2,(H,15,18)
• InChIKey: JMLJZKKJBVCMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-bromo-3,5-dinitrophenyl)ethyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[2-(2-bromo-3,5-dinitrophenyl)ethyl]-2,2,2-trifluoroacetamide
• Synonyms: N-(2-Bromo-3,5-dinitrophenethyl)-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD14581639
• PubChem SID: 162055488
• PubChem CID: 44195953

CALCULATED PROPERTIES

• Acid pKa: 4.752169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3826704
• LogD (pH = 7.4): 2.0521362
• Log P: 2.9875717
• Molar Refractivity: 72.0126 cm^3
• Polarizability: 25.744028 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 157 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%