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

• ChemBase ID: 97797
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: O=C(c1c(cccc1N)O)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1C(=O)C(F)(F)F)O
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)7(14)6-4(12)2-1-3-5(6)13/h1-3,13H,12H2
• InChIKey: VTTIGLVJEAOQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-hydroxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-amino-6-hydroxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 3-Hydroxy-2-(trifluoroacetyl)aniline; 1-(2-Amino-6-hydroxyphenyl)-2,2,2-trifluoroethan-1-one; 3-Amino-2-(trifluoroacetyl)phenol; 2'-Amino-6'-hydroxy-2,2,2-trifluoroacetophenone

Database IDs

• PubChem SID: 162105031
• PubChem CID: 53395662

CALCULATED PROPERTIES

• Acid pKa: 10.007108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8306882
• LogD (pH = 7.4): 2.8296664
• Log P: 2.8307307
• Molar Refractivity: 44.1523 cm^3
• Polarizability: 15.372424 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful