4-(2-propoxyethoxy)-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20272
• Molecular Formular: C12H17ClF3NO2
• Molecular Mass: 299.7170896
• Monoisotopic Mass: 299.08999113
• SMILES: c1(C(F)(F)F)c(ccc(c1)OCCOCCC)N.Cl
• Canonical SMILES: CCCOCCOc1ccc(c(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C12H16F3NO2.ClH/c1-2-5-17-6-7-18-9-3-4-11(16)10(8-9)12(13,14)15;/h3-4,8H,2,5-7,16H2,1H3;1H
• InChIKey: HCGWIPSEIVGMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-propoxyethoxy)-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-propoxyethoxy)-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(2-Propoxyethoxy)-2-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD12026495
• PubChem SID: 160983579
• PubChem CID: 46735588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.69546
• LogD (pH = 7.4): 2.6968343
• Log P: 2.696852
• Molar Refractivity: 63.5114 cm^3
• Polarizability: 23.19893 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false