6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

• ChemBase ID: 80304
• Molecular Formular: C10H14Br3NO
• Molecular Mass: 403.93626
• Monoisotopic Mass: 400.86255007
• SMILES: O=C(C12C(C)(C)C(C1Br)(C(Br)Br)CC2)N
• Canonical SMILES: BrC(C12CCC(C1Br)(C2(C)C)C(=O)N)Br
• InChI: InChI=1S/C10H14Br3NO/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: WRGBBEYNVBRDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
• IUPAC Traditional name: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
• Synonyms: 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

Database IDs

• MDL Number: MFCD01312146
• PubChem SID: 162067424
• PubChem CID: 2775998

CALCULATED PROPERTIES

• Acid pKa: 13.523018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3764603
• LogD (pH = 7.4): 2.3764606
• Log P: 2.3764608
• Molar Refractivity: 70.1213 cm^3
• Polarizability: 27.696997 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true