4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193246
• Molecular Formular: C13H16F3NO3
• Molecular Mass: 291.2662496
• Monoisotopic Mass: 291.10822804
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1=O)C)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3NO3/c1-10(2)11(3)4-5-12(10,8(19)7(11)18)9(20)17-6-13(14,15)16/h4-6H2,1-3H3,(H,17,20)
• InChIKey: JIGQWECNHDRQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-2,3-dioxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249156
• PubChem CID: 2942182

CALCULATED PROPERTIES

• Acid pKa: 9.629743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7731118
• LogD (pH = 7.4): 2.7708807
• Log P: 2.7731404
• Molar Refractivity: 63.6501 cm^3
• Polarizability: 24.108181 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds