2,6-dimethyl-4-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 269418
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: C(c1cc(c(c(c1)C)N)C)(F)(F)F.Cl
• Canonical SMILES: Nc1c(C)cc(cc1C)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c1-5-3-7(9(10,11)12)4-6(2)8(5)13;/h3-4H,13H2,1-2H3;1H
• InChIKey: WNBDDEFBRXDLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 2,6-dimethyl-4-(trifluoromethyl)aniline hydrochloride
• Synonyms: 2,6-dimethyl-4-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD16817574
• PubChem SID: 164325328
• PubChem CID: 50988150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0456092
• LogD (pH = 7.4): 3.048968
• Log P: 3.0490112
• Molar Refractivity: 46.8145 cm^3
• Polarizability: 16.11364 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%