N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}-2,2,2-trichloroacetamide

• ChemBase ID: 182883
• Molecular Formular: C12H14Cl3NO2
• Molecular Mass: 310.60406
• Monoisotopic Mass: 309.00901173
• SMILES: C12C(C1CC(=C2C(=O)C)NC(=O)C(Cl)(Cl)Cl)(C)C
• Canonical SMILES: CC(=O)C1=C(CC2C1C2(C)C)NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C12H14Cl3NO2/c1-5(17)8-7(16-10(18)12(13,14)15)4-6-9(8)11(6,2)3/h6,9H,4H2,1-3H3,(H,16,18)
• InChIKey: CDDJPNMIMKXUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}-2,2,2-trichloroacetamide
• IUPAC Traditional name: N-{2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl}-2,2,2-trichloroacetamide

Database IDs

• PubChem SID: 164238793
• PubChem CID: 3759239

CALCULATED PROPERTIES

• Acid pKa: 13.173631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9857106
• LogD (pH = 7.4): 1.98571
• Log P: 1.9857106
• Molar Refractivity: 74.0518 cm^3
• Polarizability: 28.104067 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds