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

• ChemBase ID: 97649
• Molecular Formular: C8H7F3N2O3
• Molecular Mass: 236.1479896
• Monoisotopic Mass: 236.04087675
• SMILES: Nc1c(cc(cc1)OCC(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OCC(F)(F)F)ccc1N
• InChI: InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-5-1-2-6(12)7(3-5)13(14)15/h1-3H,4,12H2
• InChIKey: IBGOUNGPWVVCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 2-nitro-4-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 2-Amino-5-(2,2,2-trifluoroethoxy)nitrobenzene; 4-Amino-3-nitro-beta,beta,beta-trifluorophenetole; 2-Nitro-4-(2,2,2-trifluoroethoxy)aniline

Database IDs

• PubChem SID: 162104966
• PubChem CID: 20131324

CALCULATED PROPERTIES

• Acid pKa: 17.01659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5317268
• LogD (pH = 7.4): 2.531729
• Log P: 2.531729
• Molar Refractivity: 49.9964 cm^3
• Polarizability: 17.39432 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful