2-chloro-N-(1-phenylcyclobutyl)acetamide

• ChemBase ID: 260665
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C1(NC(=O)CCl)(c2ccccc2)CCC1
• Canonical SMILES: ClCC(=O)NC1(CCC1)c1ccccc1
• InChI: InChI=1S/C12H14ClNO/c13-9-11(15)14-12(7-4-8-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,15)
• InChIKey: SGBHZXYUBGEFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-phenylcyclobutyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-phenylcyclobutyl)acetamide
• Synonyms: 2-chloro-N-(1-phenylcyclobutyl)acetamide

Database IDs

• MDL Number: MFCD18089371
• PubChem SID: 164316575
• PubChem CID: 50988892

CALCULATED PROPERTIES

• Acid pKa: 11.380011
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2891061
• LogD (pH = 7.4): 2.2890663
• Log P: 2.2891066
• Molar Refractivity: 60.4302 cm^3
• Polarizability: 23.673904 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%