1-(2-amino-3-methoxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97995
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: O=C(c1c(c(ccc1)OC)N)C(F)(F)F
• Canonical SMILES: COc1cccc(c1N)C(=O)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-15-6-4-2-3-5(7(6)13)8(14)9(10,11)12/h2-4H,13H2,1H3
• InChIKey: XIRKNTLEMGPMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-methoxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-amino-3-methoxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 2-Methoxy-6-(trifluoroacetyl)aniline,2-Amino-3-(trifluoroacetyl)anisole,1-(2-Amino-3-methoxyphenyl)-2,2,2-trifluoroethan-1-one; 2'-Amino-3'-methoxy-2,2,2-trifluoroacetophenone

Database IDs

• CAS Number: 489429-72-3
• PubChem SID: 162084469
• PubChem CID: 45081167

CALCULATED PROPERTIES

• Acid pKa: 17.581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3265429
• LogD (pH = 7.4): 2.3266237
• Log P: 2.3266249
• Molar Refractivity: 48.6346 cm^3
• Polarizability: 17.211971 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful