(3Z)-3-(hydroxyimino)-7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 59405
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c12NC(=O)/C(=N\O)/c1cccc2C(F)(F)F
• Canonical SMILES: O/N=C/1\C(=O)Nc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14-16/h1-3,16H,(H,13,14,15)
• InChIKey: WDWZZWHEMKGLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxyimino)-7-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-(hydroxyimino)-7-(trifluoromethyl)-1H-indol-2-one
• Synonyms: (3Z)-7-(Trifluoromethyl)-1H-indole-2,3-dione 3-oxime

Database IDs

• CAS Number: 74396-78-4
• MDL Number: MFCD08271800
• PubChem SID: 162064168
• PubChem CID: 7131558

CALCULATED PROPERTIES

• Acid pKa: 4.961117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1959552
• LogD (pH = 7.4): -0.2680401
• Log P: 1.8388718
• Molar Refractivity: 50.2704 cm^3
• Polarizability: 17.30121 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.53

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%