4-(2-ethoxyethoxy)-3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20176
• Molecular Formular: C11H15ClF3NO2
• Molecular Mass: 285.6905096
• Monoisotopic Mass: 285.07434107
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCOCC.Cl
• Canonical SMILES: CCOCCOc1ccc(cc1C(F)(F)F)N.Cl
• InChI: InChI=1S/C11H14F3NO2.ClH/c1-2-16-5-6-17-10-4-3-8(15)7-9(10)11(12,13)14;/h3-4,7H,2,5-6,15H2,1H3;1H
• InChIKey: KJKBDWQROXIDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethoxy)-3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-ethoxyethoxy)-3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(2-Ethoxyethoxy)-3-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD11100482
• PubChem SID: 160983483
• PubChem CID: 46735579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1589675
• LogD (pH = 7.4): 2.1741326
• Log P: 2.1743295
• Molar Refractivity: 58.9874 cm^3
• Polarizability: 21.393953 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false