2-(3-methoxyphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19755
• Molecular Formular: C14H12F3NO2
• Molecular Mass: 283.2457896
• Monoisotopic Mass: 283.08201329
• SMILES: C(c1cc(c(Oc2cc(OC)ccc2)cc1)N)(F)(F)F
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2/c1-19-10-3-2-4-11(8-10)20-13-6-5-9(7-12(13)18)14(15,16)17/h2-8H,18H2,1H3
• InChIKey: WEXACIKWNVQKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3-methoxyphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3-Methoxyphenoxy)-5-(trifluoromethyl)aniline; 2-(3-Methoxy-phenoxy)-5-trifluoromethyl-phenylamine

Database IDs

• MDL Number: MFCD03966849
• PubChem SID: 160983062
• PubChem CID: 2392236

CALCULATED PROPERTIES

• Acid pKa: 19.850258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3646197
• LogD (pH = 7.4): 3.364782
• Log P: 3.3647842
• Molar Refractivity: 69.4361 cm^3
• Polarizability: 25.399525 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 4.485

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%