2-(2-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 25123
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: n1(c2c(cc(C(F)(F)F)cc2)N)c(ncc1)C
• Canonical SMILES: Nc1cc(ccc1n1ccnc1C)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c1-7-16-4-5-17(7)10-3-2-8(6-9(10)15)11(12,13)14/h2-6H,15H2,1H3
• InChIKey: LXUHLROZWSBJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 380196-44-1
• MDL Number: MFCD02720592
• PubChem SID: 160988430
• PubChem CID: 3714452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9552882
• LogD (pH = 7.4): 1.7771566
• Log P: 1.9083976
• Molar Refractivity: 69.1212 cm^3
• Polarizability: 21.387667 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.222

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%