4-ethoxy-3-(trifluoromethyl)aniline

• ChemBase ID: 18248
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO/c1-2-14-8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3
• InChIKey: YAIGBJRRAPBODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-ethoxy-3-(trifluoromethyl)aniline
• Synonyms: 4-Ethoxy-3-trifluoromethyl-phenylamine; 4-ethoxy-3-(trifluoromethyl)aniline

Database IDs

• CAS Number: 2713-74-8
• MDL Number: MFCD08056137
• PubChem SID: 160981555
• PubChem CID: 6485751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2060626
• LogD (pH = 7.4): 2.2211096
• Log P: 2.2213051
• Molar Refractivity: 47.9439 cm^3
• Polarizability: 17.015522 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false