1,4-dinitro-2-(trifluoromethyl)benzene

• ChemBase ID: 180054
• Molecular Formular: C7H3F3N2O4
• Molecular Mass: 236.1049296
• Monoisotopic Mass: 236.00449125
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F3N2O4/c8-7(9,10)5-3-4(11(13)14)1-2-6(5)12(15)16/h1-3H
• InChIKey: NQFUUIZLJHEWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dinitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,4-dinitro-2-(trifluoromethyl)benzene
• Synonyms: 4-Nitro-2-(Trifluoromethyl)nitrobenzne

Database IDs

• CAS Number: 870083-04-8
• PubChem SID: 164235964
• PubChem CID: 53484253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7310627
• LogD (pH = 7.4): 2.7310627
• Log P: 2.7310627
• Molar Refractivity: 46.6811 cm^3
• Polarizability: 15.838313 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true