4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 280312
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: C1(C(=C(NC1=O)C)C#N)(C(F)(F)F)O
• Canonical SMILES: N#CC1=C(C)NC(=O)C1(O)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-3-4(2-11)6(14,5(13)12-3)7(8,9)10/h14H,1H3,(H,12,13)
• InChIKey: OALKZUVZYOYOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
• Synonyms: 4-hydroxy-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD03855841
• PubChem SID: 180665843
• PubChem CID: 5235945

CALCULATED PROPERTIES

• Acid pKa: 8.324709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.52037483
• LogD (pH = 7.4): -0.56847644
• Log P: -0.51972574
• Molar Refractivity: 39.9016 cm^3
• Polarizability: 14.145623 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%