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

• ChemBase ID: 100357
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: N(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])CC
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3
• InChIKey: XGYBRXYMSSZKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-ethyl-2-nitro-4-(trifluoromethyl)aniline
• Synonyms: N-Ethyl-2-nitro-4-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00044178
• PubChem SID: 162087437
• PubChem CID: 121682

CALCULATED PROPERTIES

• Acid pKa: 13.878659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2706642
• LogD (pH = 7.4): 3.2706645
• Log P: 3.2706645
• Molar Refractivity: 54.2988 cm^3
• Polarizability: 18.369503 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant