5-methyl-2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 253683
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(COc1c(cc(cc1)C)N)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)N)OCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c1-6-2-3-8(7(13)4-6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: KEZYPLOSCUQEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 5-methyl-2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 5-methyl-2-(2,2,2-trifluoroethoxy)aniline

Database IDs

• MDL Number: MFCD08696602
• PubChem SID: 164309593
• PubChem CID: 16227967

CALCULATED PROPERTIES

• Acid pKa: 19.857279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.437773
• LogD (pH = 7.4): 2.4549427
• Log P: 2.4551663
• Molar Refractivity: 47.7129 cm^3
• Polarizability: 16.963436 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%