N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine

• ChemBase ID: 6749
• Molecular Formular: C21H22F3N3O9
• Molecular Mass: 517.4092896
• Monoisotopic Mass: 517.13081396
• SMILES: c12cc(ccc1OCCOCCOCCOCCO2)Nc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Nc1ccc2c(c1)OCCOCCOCCOCCO2)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C21H22F3N3O9/c22-21(23,24)16-12-15(26(28)29)13-17(27(30)31)20(16)25-14-1-2-18-19(11-14)36-10-8-34-6-4-32-3-5-33-7-9-35-18/h1-2,11-13,25H,3-10H2
• InChIKey: UKVAAIIDTQAOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine
• IUPAC Traditional name: N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-amine
• Synonyms: 4'-[2",4"-Dinitro-6"-(trifluoromethyl)phenyl]aminobenzo-15-crown-5 97%; 4'-(2",4"-Dinitro-6"-trifluoromethylphenyl)-aminobenzo-15-crown-5

Database IDs

• CAS Number: 78857-86-0
• MDL Number: MFCD00060712
• PubChem SID: 160970056
• PubChem CID: 2737133

CALCULATED PROPERTIES

• Acid pKa: 13.50002
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 4.8431945
• LogD (pH = 7.4): 4.843194
• Log P: 4.8431945
• Molar Refractivity: 119.2552 cm^3
• Polarizability: 43.76982 Å^3
• Polar Surface Area: 149.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 171°C

Safety Information

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