N-methyl-2-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 93046
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: N(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])C
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3
• InChIKey: WNTLWKOCTHOISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-methyl-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: N-Methyl-2-nitro-4-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00798375
• PubChem SID: 162079744
• PubChem CID: 88405

CALCULATED PROPERTIES

• Acid pKa: 14.588465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9138565
• LogD (pH = 7.4): 2.9138565
• Log P: 2.9138565
• Molar Refractivity: 49.5502 cm^3
• Polarizability: 16.590847 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant