2-chloro-N-[2-(4-fluorophenyl)ethyl]propanamide

• ChemBase ID: 233635
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: C(=O)(NCCc1ccc(F)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)NCCc1ccc(cc1)F)Cl
• InChI: InChI=1S/C11H13ClFNO/c1-8(12)11(15)14-7-6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)
• InChIKey: WOWKFKLKYPRKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-fluorophenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-fluorophenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[2-(4-fluorophenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD04626520
• PubChem SID: 164289545
• PubChem CID: 5153162

CALCULATED PROPERTIES

• Acid pKa: 12.384765
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.455332
• LogD (pH = 7.4): 2.455328
• Log P: 2.455332
• Molar Refractivity: 58.1937 cm^3
• Polarizability: 22.276234 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%