2-chloro-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

• ChemBase ID: 233370
• Molecular Formular: C11H10ClFN2O
• Molecular Mass: 240.6613032
• Monoisotopic Mass: 240.04656885
• SMILES: N(c1c(F)cccc1)(C(=O)CCl)CCC#N
• Canonical SMILES: N#CCCN(c1ccccc1F)C(=O)CCl
• InChI: InChI=1S/C11H10ClFN2O/c12-8-11(16)15(7-3-6-14)10-5-2-1-4-9(10)13/h1-2,4-5H,3,7-8H2
• InChIKey: RRIKJNMIEOBISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980971
• PubChem SID: 164289280
• PubChem CID: 2363672

CALCULATED PROPERTIES

• Acid pKa: 16.727234
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5280129
• LogD (pH = 7.4): 1.5280129
• Log P: 1.5280129
• Molar Refractivity: 58.7698 cm^3
• Polarizability: 22.164715 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 118°C
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%