2-(4-ethoxyphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19767
• Molecular Formular: C15H14F3NO2
• Molecular Mass: 297.2723696
• Monoisotopic Mass: 297.09766335
• SMILES: C(c1cc(c(Oc2ccc(cc2)OCC)cc1)N)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO2/c1-2-20-11-4-6-12(7-5-11)21-14-8-3-10(9-13(14)19)15(16,17)18/h3-9H,2,19H2,1H3
• InChIKey: DICIENBIINLPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-ethoxyphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Ethoxyphenoxy)-5-(trifluoromethyl)aniline; 2-(4-Ethoxy-phenoxy)-5-trifluoromethyl-phenylamine

Database IDs

• MDL Number: MFCD03966896
• PubChem SID: 160983074
• PubChem CID: 2392341

CALCULATED PROPERTIES

• Acid pKa: 19.858875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7214298
• LogD (pH = 7.4): 3.7215903
• Log P: 3.7215922
• Molar Refractivity: 74.1847 cm^3
• Polarizability: 27.215143 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 5.014

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%