2-ethoxy-5-(trifluoromethyl)aniline

• ChemBase ID: 19726
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(c1cc(c(cc1)OCC)N)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-2-14-8-4-3-6(5-7(8)13)9(10,11)12/h3-5H,2,13H2,1H3
• InChIKey: LIQQEMLFIDADRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-ethoxy-5-(trifluoromethyl)aniline
• Synonyms: 2-Ethoxy-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 2713-73-7
• MDL Number: MFCD01422864
• PubChem SID: 160983033
• PubChem CID: 1249327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2187293
• LogD (pH = 7.4): 2.2212725
• Log P: 2.2213051
• Molar Refractivity: 47.9439 cm^3
• Polarizability: 17.016678 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.049

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%