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

• ChemBase ID: 55773
• Molecular Formular: C10H10ClF3N2O
• Molecular Mass: 266.6474096
• Monoisotopic Mass: 266.04337529
• SMILES: N1(c2c(C(C1=O)N)cccc2C(F)(F)F)C.Cl
• Canonical SMILES: NC1c2cccc(c2N(C1=O)C)C(F)(F)F.Cl
• InChI: InChI=1S/C10H9F3N2O.ClH/c1-15-8-5(7(14)9(15)16)3-2-4-6(8)10(11,12)13;/h2-4,7H,14H2,1H3;1H
• InChIKey: QIOCJGARSGFQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103380
• PubChem SID: 162060536
• PubChem CID: 56773747

CALCULATED PROPERTIES

• Acid pKa: 14.135114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8852394
• LogD (pH = 7.4): 0.6898937
• Log P: 0.99192446
• Molar Refractivity: 51.6702 cm^3
• Polarizability: 19.049397 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false