2,5-dimethyl-N-[3-(trifluoromethyl)phenyl]aniline

• ChemBase ID: 796726
• Molecular Formular: C15H14F3N
• Molecular Mass: 265.2735696
• Monoisotopic Mass: 265.10783411
• SMILES: N(c1c(ccc(c1)C)C)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H14F3N/c1-10-6-7-11(2)14(8-10)19-13-5-3-4-12(9-13)15(16,17)18/h3-9,19H,1-2H3
• InChIKey: SWUBPLNGYDBIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[3-(trifluoromethyl)phenyl]aniline
• IUPAC Traditional name: 2,5-dimethyl-N-[3-(trifluoromethyl)phenyl]aniline
• Synonyms: 2,5-DiMethyl-N-(3-(trifluoroMethyl)phenyl)aniline

Database IDs

• CAS Number: 949161-10-8

CALCULATED PROPERTIES

• Acid pKa: 19.791088
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3178596
• LogD (pH = 7.4): 5.317863
• Log P: 5.317863
• Molar Refractivity: 70.6003 cm^3
• Polarizability: 25.550219 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%