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

• ChemBase ID: 97806
• Molecular Formular: C8H5BrF3NO
• Molecular Mass: 268.0306096
• Monoisotopic Mass: 266.95066045
• SMILES: O=C(c1cc(ccc1N)Br)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cc(Br)ccc1N
• InChI: InChI=1S/C8H5BrF3NO/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3H,13H2
• InChIKey: CWTOSTWUQONVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-bromophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-bromophenyl)-2,2,2-trifluoroethanone
• Synonyms: 4-Bromo-2-(trifluoroacetyl)aniline; 1-(2-Amino-5-bromophenyl)-2,2,2-trifluoroethan-1-one; 2'-Amino-5'-bromo-2,2,2-trifluoroacetophenone

Database IDs

• PubChem SID: 162104985
• PubChem CID: 46838802

CALCULATED PROPERTIES

• Acid pKa: 19.353752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2530274
• LogD (pH = 7.4): 3.2530484
• Log P: 3.2530487
• Molar Refractivity: 49.7942 cm^3
• Polarizability: 17.824133 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful