2-chloro-4-[(2,4-dichlorophenyl)methoxy]-3,5-dinitro-1-(trifluoromethyl)benzene

• ChemBase ID: 96528
• Molecular Formular: C14H6Cl3F3N2O5
• Molecular Mass: 445.5620496
• Monoisotopic Mass: 443.929439
• SMILES: [N+](=O)(c1c(c(cc(c1OCc1ccc(cc1Cl)Cl)[N+](=O)[O-])C(F)(F)F)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H6Cl3F3N2O5/c15-7-2-1-6(9(16)3-7)5-27-13-10(21(23)24)4-8(14(18,19)20)11(17)12(13)22(25)26/h1-4H,5H2
• InChIKey: VKRHQQHZYRRBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(2,4-dichlorophenyl)methoxy]-3,5-dinitro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-4-[(2,4-dichlorophenyl)methoxy]-3,5-dinitro-1-(trifluoromethyl)benzene
• Synonyms: 2-chloro-4-[(2,4-dichlorobenzyl)oxy]-3,5-dinitro-1-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD01934608
• PubChem SID: 162083177
• PubChem CID: 2781663

CALCULATED PROPERTIES

• Acid pKa: 18.859201
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1099987
• LogD (pH = 7.4): 6.1099987
• Log P: 6.1099987
• Molar Refractivity: 92.1713 cm^3
• Polarizability: 33.636585 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false