2-chloro-N-cyclopropyl-2-(4-fluorophenyl)acetamide

• ChemBase ID: 269591
• Molecular Formular: C11H11ClFNO
• Molecular Mass: 227.6625432
• Monoisotopic Mass: 227.05131988
• SMILES: C(=O)(NC1CC1)C(c1ccc(cc1)F)Cl
• Canonical SMILES: ClC(c1ccc(cc1)F)C(=O)NC1CC1
• InChI: InChI=1S/C11H11ClFNO/c12-10(11(15)14-9-5-6-9)7-1-3-8(13)4-2-7/h1-4,9-10H,5-6H2,(H,14,15)
• InChIKey: LTFRSAZFUQYBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropyl-2-(4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-cyclopropyl-2-(4-fluorophenyl)acetamide
• Synonyms: 2-chloro-N-cyclopropyl-2-(4-fluorophenyl)acetamide

Database IDs

• MDL Number: MFCD16694657
• PubChem SID: 164325501
• PubChem CID: 50989431

CALCULATED PROPERTIES

• Acid pKa: 11.998695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2754273
• LogD (pH = 7.4): 2.2754178
• Log P: 2.2754273
• Molar Refractivity: 55.9013 cm^3
• Polarizability: 21.564415 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.23

Product Information

• Purity: 95%