N-(2-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}ethyl)-2,6-dinitro-4-(trifluoromethyl)aniline

• ChemBase ID: 95539
• Molecular Formular: C16H10F6N6O8
• Molecular Mass: 528.2764192
• Monoisotopic Mass: 528.04643063
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])NCCNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])[O-]
• Canonical SMILES: FC(c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])NCCNc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C16H10F6N6O8/c17-15(18,19)7-3-9(25(29)30)13(10(4-7)26(31)32)23-1-2-24-14-11(27(33)34)5-8(16(20,21)22)6-12(14)28(35)36/h3-6,23-24H,1-2H2
• InChIKey: VNPSHEXYKCKVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}ethyl)-2,6-dinitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-(2-{[2,6-dinitro-4-(trifluoromethyl)phenyl]amino}ethyl)-2,6-dinitro-4-(trifluoromethyl)aniline
• Synonyms: N1,N2-di[2,6-dinitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

Database IDs

• MDL Number: MFCD00119336
• PubChem SID: 162082188
• PubChem CID: 2779948

CALCULATED PROPERTIES

• Acid pKa: 10.139639
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 5.536147
• LogD (pH = 7.4): 5.5354056
• Log P: 5.5361567
• Molar Refractivity: 111.7808 cm^3
• Polarizability: 36.879887 Å^3
• Polar Surface Area: 207.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false