4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 20177
• Molecular Formular: C12H17ClF3NO3
• Molecular Mass: 315.7164896
• Monoisotopic Mass: 315.08490575
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)OCCOCCOC.Cl
• Canonical SMILES: COCCOCCOc1ccc(cc1C(F)(F)F)N.Cl
• InChI: InChI=1S/C12H16F3NO3.ClH/c1-17-4-5-18-6-7-19-11-3-2-9(16)8-10(11)12(13,14)15;/h2-3,8H,4-7,16H2,1H3;1H
• InChIKey: DMBPJOXSENXFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-[2-(2-Methoxyethoxy)ethoxy]-3-(trifluoromethyl)-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD11100483
• PubChem SID: 160983484
• PubChem CID: 46735580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.755184
• LogD (pH = 7.4): 1.7703493
• Log P: 1.7705461
• Molar Refractivity: 65.2823 cm^3
• Polarizability: 23.97294 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false