2-(2-methoxy-4-methylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19775
• Molecular Formular: C15H14F3NO2
• Molecular Mass: 297.2723696
• Monoisotopic Mass: 297.09766335
• SMILES: C(c1cc(c(Oc2c(cc(cc2)C)OC)cc1)N)(F)(F)F
• Canonical SMILES: COc1cc(C)ccc1Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C15H14F3NO2/c1-9-3-5-13(14(7-9)20-2)21-12-6-4-10(8-11(12)19)15(16,17)18/h3-8H,19H2,1-2H3
• InChIKey: SUUNADRDMZQJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-methoxy-4-methylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2-Methoxy-4-methylphenoxy)-5-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08688055
• PubChem SID: 160983082
• PubChem CID: 19627055

CALCULATED PROPERTIES

• Acid pKa: 19.806852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8780367
• LogD (pH = 7.4): 3.8782036
• Log P: 3.8782055
• Molar Refractivity: 74.4773 cm^3
• Polarizability: 27.145676 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false