4-(3-ethoxyphenoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20246
• Molecular Formular: C15H14F3NO2
• Molecular Mass: 297.2723696
• Monoisotopic Mass: 297.09766335
• SMILES: c1(C(F)(F)F)c(Oc2cc(OCC)ccc2)ccc(c1)N
• Canonical SMILES: CCOc1cccc(c1)Oc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C15H14F3NO2/c1-2-20-11-4-3-5-12(9-11)21-14-7-6-10(19)8-13(14)15(16,17)18/h3-9H,2,19H2,1H3
• InChIKey: DFNSQSIHPFJPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethoxyphenoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(3-ethoxyphenoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(3-Ethoxyphenoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687753
• PubChem SID: 160983553
• PubChem CID: 26189841

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.7183683
• LogD (pH = 7.4): 3.7215514
• Log P: 3.7215922
• Molar Refractivity: 74.1847 cm^3
• Polarizability: 27.214703 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false