2,2,2-trifluoroethyl N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate

• ChemBase ID: 264719
• Molecular Formular: C11H7F3N2O4
• Molecular Mass: 288.1794896
• Monoisotopic Mass: 288.03579137
• SMILES: N1C(=O)c2c(C1=O)ccc(NC(=O)OCC(F)(F)F)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)NC2=O)OCC(F)(F)F
• InChI: InChI=1S/C11H7F3N2O4/c12-11(13,14)4-20-10(19)15-5-1-2-6-7(3-5)9(18)16-8(6)17/h1-3H,4H2,(H,15,19)(H,16,17,18)
• InChIKey: CBLRXTSRIKTJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1,3-dioxo-2H-isoindol-5-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate

Database IDs

• MDL Number: MFCD22392242
• PubChem SID: 164320629
• PubChem CID: 61777500

CALCULATED PROPERTIES

• Acid pKa: 8.354141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.504883
• LogD (pH = 7.4): 1.4602658
• Log P: 1.5055208
• Molar Refractivity: 61.2515 cm^3
• Polarizability: 21.352854 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%