N-methyl-4-(trifluoromethoxy)aniline hydrochloride

• ChemBase ID: 796133
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: Cl.N(c1ccc(cc1)OC(F)(F)F)C
• Canonical SMILES: CNc1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;/h2-5,12H,1H3;1H
• InChIKey: HAQJOXNKLIBEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(trifluoromethoxy)aniline hydrochloride
• IUPAC Traditional name: N-methyl-4-(trifluoromethoxy)aniline hydrochloride
• Synonyms: N-Methyl-4-(trifluoroMethoxy)aniline hydrochloride

Database IDs

• CAS Number: 1215206-28-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6627157
• LogD (pH = 7.4): 2.873653
• Log P: 2.8771355
• Molar Refractivity: 39.3221 cm^3
• Polarizability: 15.239636 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%