4-(2-methoxyethoxy)-2-(trifluoromethyl)aniline

• ChemBase ID: 262772
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: c1(C(F)(F)F)c(ccc(c1)OCCOC)N
• Canonical SMILES: COCCOc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C10H12F3NO2/c1-15-4-5-16-7-2-3-9(14)8(6-7)10(11,12)13/h2-3,6H,4-5,14H2,1H3
• InChIKey: PSBFRGLDOJPXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2-methoxyethoxy)-2-(trifluoromethyl)aniline
• Synonyms: 4-(2-methoxyethoxy)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688042
• PubChem SID: 164318682
• PubChem CID: 21612544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8160754
• LogD (pH = 7.4): 1.8175033
• Log P: 1.8175216
• Molar Refractivity: 54.2388 cm^3
• Polarizability: 19.594774 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58°C
• Hydrophobicity(logP): 2.23

Product Information

• Purity: 95%