2-(2-methoxyethoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 18252
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: C(c1cc(c(cc1)OCCOC)N)(F)(F)F
• Canonical SMILES: COCCOc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C10H12F3NO2/c1-15-4-5-16-9-3-2-7(6-8(9)14)10(11,12)13/h2-3,6H,4-5,14H2,1H3
• InChIKey: VGEAZFFURBQABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-methoxyethoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2-Methoxy-ethoxy)-5-trifluoromethyl-phenylamine

Database IDs

• MDL Number: MFCD03966847
• PubChem SID: 160981559
• PubChem CID: 2392234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.814836
• LogD (pH = 7.4): 1.8174876
• Log P: 1.8175216
• Molar Refractivity: 54.2388 cm^3
• Polarizability: 19.5958 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%