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

• ChemBase ID: 256309
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: C(COc1cc(N)ccc1OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1OCC(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO2/c1-14-7-3-2-6(13)4-8(7)15-5-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: VBQUAQKNJDNXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730834
• PubChem SID: 164312219
• PubChem CID: 16784106

CALCULATED PROPERTIES

• Acid pKa: 19.85629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7588266
• LogD (pH = 7.4): 1.7837464
• Log P: 1.7840736
• Molar Refractivity: 49.1349 cm^3
• Polarizability: 17.803606 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%