4-[2-(4-carbamoyl-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzamide

• ChemBase ID: 94684
• Molecular Formular: C17H10F6N4O6
• Molecular Mass: 480.2749192
• Monoisotopic Mass: 480.05045338
• SMILES: FC(F)(F)C(c1ccc(c(c1)[N+](=O)[O-])C(=O)N)(c1ccc(c(c1)[N+](=O)[O-])C(=O)N)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)N)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C17H10F6N4O6/c18-16(19,20)15(17(21,22)23,7-1-3-9(13(24)28)11(5-7)26(30)31)8-2-4-10(14(25)29)12(6-8)27(32)33/h1-6H,(H2,24,28)(H2,25,29)
• InChIKey: KXRNAADRWFLSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carbamoyl-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzamide
• IUPAC Traditional name: 4-[2-(4-carbamoyl-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzamide
• Synonyms: 2,2-Bis(4-carbamoyl-3-nitrophenyl)hexafluoropropane 97%

Database IDs

• MDL Number: MFCD03844744
• PubChem SID: 162081338
• PubChem CID: 40424398

CALCULATED PROPERTIES

• Acid pKa: 11.52184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9622095
• LogD (pH = 7.4): 2.9622386
• Log P: 2.9622092
• Molar Refractivity: 109.9845 cm^3
• Polarizability: 34.30981 Å^3
• Polar Surface Area: 177.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-148°C

Safety Information

• Storage Warning: Irritant