3-methyl-4-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 277204
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(COc1c(cc(N)cc1)C)(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-6-4-7(13)2-3-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: HPQBTNDTWKOCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 3-methyl-4-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 3-methyl-4-(2,2,2-trifluoroethoxy)aniline

Database IDs

• MDL Number: MFCD11214142
• PubChem SID: 164333114
• PubChem CID: 43165621

CALCULATED PROPERTIES

• Acid pKa: 19.85852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3648639
• LogD (pH = 7.4): 2.4539027
• Log P: 2.4551663
• Molar Refractivity: 47.7129 cm^3
• Polarizability: 16.96289 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%