4-bromo-N-methyl-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 290480
• Molecular Formular: C8H8BrClF3N
• Molecular Mass: 290.5080296
• Monoisotopic Mass: 288.9480736
• SMILES: FC(c1cc(Br)ccc1NC)(F)F.Cl
• Canonical SMILES: CNc1ccc(cc1C(F)(F)F)Br.Cl
• InChI: InChI=1S/C8H7BrF3N.ClH/c1-13-7-3-2-5(9)4-6(7)8(10,11)12;/h2-4,13H,1H3;1H
• InChIKey: NYAIXVCTVBCALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methyl-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-bromo-N-methyl-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-Bromo-N-methyl-2-(trifluoromethyl)aniline hydrochloride

Database IDs

• CAS Number: 1215206-44-2
• PubChem SID: 180676011
• PubChem CID: 53216827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0921428
• LogD (pH = 7.4): 3.092619
• Log P: 3.0926251
• Molar Refractivity: 49.8483 cm^3
• Polarizability: 17.589312 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%