5-bromo-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 259106
• Molecular Formular: C9H5BrF3NO2
• Molecular Mass: 296.0407096
• Monoisotopic Mass: 294.94557507
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(C(F)(F)F)O
• Canonical SMILES: FC(C1(O)C(=O)Nc2c1cc(Br)cc2)(F)F
• InChI: InChI=1S/C9H5BrF3NO2/c10-4-1-2-6-5(3-4)8(16,7(15)14-6)9(11,12)13/h1-3,16H,(H,14,15)
• InChIKey: DDRRFVJGIVEETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-hydroxy-3-(trifluoromethyl)-1H-indol-2-one
• Synonyms: 5-bromo-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD03657982
• PubChem SID: 164315016
• PubChem CID: 3426524

CALCULATED PROPERTIES

• Acid pKa: 8.52335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1562877
• LogD (pH = 7.4): 2.1252127
• Log P: 2.1566985
• Molar Refractivity: 53.9607 cm^3
• Polarizability: 19.671328 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%