N-phenylcyclobutanecarboxamide

• ChemBase ID: 241776
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=O)(Nc1ccccc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1
• InChI: InChI=1S/C11H13NO/c13-11(9-5-4-6-9)12-10-7-2-1-3-8-10/h1-3,7-9H,4-6H2,(H,12,13)
• InChIKey: HVTYCAHOTNCMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylcyclobutanecarboxamide
• IUPAC Traditional name: N-phenylcyclobutanecarboxamide
• Synonyms: N-phenylcyclobutanecarboxamide

Database IDs

• MDL Number: MFCD03784889
• PubChem SID: 164297686
• PubChem CID: 835903

CALCULATED PROPERTIES

• Acid pKa: 14.039614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.435321
• LogD (pH = 7.4): 2.435321
• Log P: 2.435321
• Molar Refractivity: 52.9212 cm^3
• Polarizability: 20.005466 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%