3-amino-7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 55718
• Molecular Formular: C9H8ClF3N2O
• Molecular Mass: 252.6208296
• Monoisotopic Mass: 252.02772523
• SMILES: c12NC(=O)C(c2cccc1C(F)(F)F)N.Cl
• Canonical SMILES: NC1C(=O)Nc2c1cccc2C(F)(F)F.Cl
• InChI: InChI=1S/C9H7F3N2O.ClH/c10-9(11,12)5-3-1-2-4-6(13)8(15)14-7(4)5;/h1-3,6H,13H2,(H,14,15);1H
• InChIKey: BJHSPBFECBLMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-7-(trifluoromethyl)-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-Amino-7-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD19103302
• PubChem SID: 162060481
• PubChem CID: 56773719

CALCULATED PROPERTIES

• Acid pKa: 11.7544365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.76245725
• LogD (pH = 7.4): 0.8184021
• Log P: 1.1278584
• Molar Refractivity: 48.5543 cm^3
• Polarizability: 17.256145 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false