3-[2-chloro-N-(4-fluorophenyl)acetamido]propanamide

• ChemBase ID: 251938
• Molecular Formular: C11H12ClFN2O2
• Molecular Mass: 258.6765832
• Monoisotopic Mass: 258.05713353
• SMILES: N(C(=O)CCl)(CCC(=O)N)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)F)CCC(=O)N
• InChI: InChI=1S/C11H12ClFN2O2/c12-7-11(17)15(6-5-10(14)16)9-3-1-8(13)2-4-9/h1-4H,5-7H2,(H2,14,16)
• InChIKey: NVKKHWGEEJXFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-N-(4-fluorophenyl)acetamido]propanamide
• IUPAC Traditional name: 3-[2-chloro-N-(4-fluorophenyl)acetamido]propanamide
• Synonyms: 3-[(chloroacetyl)(4-fluorophenyl)amino]propanamide

Database IDs

• MDL Number: MFCD09040373
• PubChem SID: 164307848
• PubChem CID: 16227051

CALCULATED PROPERTIES

• Acid pKa: 14.577405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6631214
• LogD (pH = 7.4): 0.66312146
• Log P: 0.6631214
• Molar Refractivity: 61.6127 cm^3
• Polarizability: 23.57064 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%