1-(2-amino-5-hydroxyphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97796
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: O=C(c1cc(ccc1N)O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cc(O)ccc1N
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)7(14)5-3-4(13)1-2-6(5)12/h1-3,13H,12H2
• InChIKey: VIJOWJSFLXXHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-hydroxyphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-hydroxyphenyl)-2,2,2-trifluoroethanone
• Synonyms: 4-Hydroxy-2-(trifluoroacetyl)aniline; 1-(2-Amino-5-hydroxyphenyl)-2,2,2-trifluoroethan-1-one; 4-Amino-3-(trifluoroacetyl)phenol; 2'-Amino-5'-hydroxy-2,2,2-trifluoroacetophenone

Database IDs

• PubChem SID: 162105062
• PubChem CID: 46838804

CALCULATED PROPERTIES

• Acid pKa: 9.63145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1801767
• LogD (pH = 7.4): 2.178195
• Log P: 2.1807306
• Molar Refractivity: 44.1523 cm^3
• Polarizability: 15.369775 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true