1-(2-amino-6-methoxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97994
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: O=C(c1c(cccc1OC)N)C(F)(F)F
• Canonical SMILES: COc1cccc(c1C(=O)C(F)(F)F)N
• InChI: InChI=1S/C9H8F3NO2/c1-15-6-4-2-3-5(13)7(6)8(14)9(10,11)12/h2-4H,13H2,1H3
• InChIKey: FSPCNMKOGZYFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105019
• PubChem CID: 46838801

CALCULATED PROPERTIES

• Acid pKa: 18.893944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3265944
• LogD (pH = 7.4): 2.3266244
• Log P: 2.3266249
• Molar Refractivity: 48.6346 cm^3
• Polarizability: 17.212915 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful