2-chloro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}acetamide

• ChemBase ID: 249939
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: C12(C(C(CC1NC(=O)CCl)CC2)(C)C)C
• Canonical SMILES: ClCC(=O)NC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C12H20ClNO/c1-11(2)8-4-5-12(11,3)9(6-8)14-10(15)7-13/h8-9H,4-7H2,1-3H3,(H,14,15)
• InChIKey: PYXCVNYPFHGKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}acetamide
• Synonyms: 2-chloro-N-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)acetamide

Database IDs

• MDL Number: MFCD08729189
• PubChem SID: 164305849
• PubChem CID: 2826820

CALCULATED PROPERTIES

• Acid pKa: 13.45895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2387664
• LogD (pH = 7.4): 2.2387662
• Log P: 2.2387664
• Molar Refractivity: 61.1688 cm^3
• Polarizability: 24.413153 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.878

Product Information

• Purity: 95%