2-chloro-N-[(1E)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-ylidene]acetamide

• ChemBase ID: 229334
• Molecular Formular: C17H12ClF3N2O
• Molecular Mass: 352.7381896
• Monoisotopic Mass: 352.05902535
• SMILES: C\1(=N\C(=O)CCl)/N(Cc2c1cccc2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCC(=O)/N=C\1/N(Cc2c1cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N2O/c18-9-15(24)22-16-14-7-2-1-4-11(14)10-23(16)13-6-3-5-12(8-13)17(19,20)21/h1-8H,9-10H2/b22-16+
• InChIKey: MOWUIEGIHKBFBV-CJLVFECKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1E)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindol-1-ylidene]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1E)-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-ylidene]acetamide
• Synonyms: 2-Chloro-N-[2-(3-trifluoromethyl-phenyl)-2,3-dihydro-isoindol-1-ylidene]-acetamide

Database IDs

• MDL Number: MFCD03970402
• PubChem SID: 164285244
• PubChem CID: 2404862

CALCULATED PROPERTIES

• Acid pKa: 14.324069
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9516494
• LogD (pH = 7.4): 3.9516494
• Log P: 3.9516494
• Molar Refractivity: 86.5308 cm^3
• Polarizability: 31.417805 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.748

Product Information

• Purity: 95%