3-nitro-4-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 99881
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: Nc1cc(c(cc1)OCC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])OCC(F)(F)F
• InChI: InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-7-2-1-5(12)3-6(7)13(14)15/h1-3H,4,12H2
• InChIKey: VHMREJURVUPZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 3-nitro-4-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 3-Nitro-4-(2,2,2-trifluoroethoxy)aniline

Database IDs

• MDL Number: MFCD09864677
• PubChem SID: 162086128
• PubChem CID: 26986083

CALCULATED PROPERTIES

• Acid pKa: 19.856693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8809241
• LogD (pH = 7.4): 1.8817189
• Log P: 1.881729
• Molar Refractivity: 49.9964 cm^3
• Polarizability: 17.395054 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic