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

• ChemBase ID: 19778
• Molecular Formular: C15H14F3NO
• Molecular Mass: 281.2729696
• Monoisotopic Mass: 281.10274873
• SMILES: C(c1cc(c(Oc2ccc(cc2)CC)cc1)N)(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO/c1-2-10-3-6-12(7-4-10)20-14-8-5-11(9-13(14)19)15(16,17)18/h3-9H,2,19H2,1H3
• InChIKey: CISWBUSKFOGCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-ethylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Ethylphenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687790
• PubChem SID: 160983085
• PubChem CID: 26189411

CALCULATED PROPERTIES

• Molar Refractivity: 72.6151 cm^3
• Polarizability: 26.406868 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.857204
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.48024
• LogD (pH = 7.4): 4.480443
• Log P: 4.4804454

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false