5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 263938
• Molecular Formular: C12H12F3NO4
• Molecular Mass: 291.2231896
• Monoisotopic Mass: 291.07184253
• SMILES: N1(C(=O)C2C(C1=O)C=CC(C2C(=O)O)C)CC(F)(F)F
• Canonical SMILES: OC(=O)C1C(C)C=CC2C1C(=O)N(C2=O)CC(F)(F)F
• InChI: InChI=1S/C12H12F3NO4/c1-5-2-3-6-8(7(5)11(19)20)10(18)16(9(6)17)4-12(13,14)15/h2-3,5-8H,4H2,1H3,(H,19,20)
• InChIKey: WOCMPGNCIWTDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
• Synonyms: 5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196209
• PubChem SID: 164319848
• PubChem CID: 45792453

CALCULATED PROPERTIES

• Acid pKa: 4.1436534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5276233
• LogD (pH = 7.4): -2.2264655
• Log P: 0.8445267
• Molar Refractivity: 61.0821 cm^3
• Polarizability: 22.636463 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%