N-tert-butyl-2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 100647
• Molecular Formular: C11H13F3N2O2
• Molecular Mass: 262.2283296
• Monoisotopic Mass: 262.09291233
• SMILES: N(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2/c1-10(2,3)15-8-5-4-7(11(12,13)14)6-9(8)16(17)18/h4-6,15H,1-3H3
• InChIKey: IHUIQBGSIOYQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-tert-butyl-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: N-tert-Butyl-2-nitro-4-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00707485
• PubChem SID: 162086606
• PubChem CID: 2736447

CALCULATED PROPERTIES

• Acid pKa: 12.601788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9678164
• LogD (pH = 7.4): 3.967816
• Log P: 3.9678164
• Molar Refractivity: 63.3558 cm^3
• Polarizability: 21.950916 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant