2-chloro-N-[1-(4-fluorophenyl)ethyl]propanamide

• ChemBase ID: 233334
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: C(=O)(NC(c1ccc(cc1)F)C)C(Cl)C
• Canonical SMILES: CC(c1ccc(cc1)F)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClFNO/c1-7(12)11(15)14-8(2)9-3-5-10(13)6-4-9/h3-8H,1-2H3,(H,14,15)
• InChIKey: XVXFVUJDOHMVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-fluorophenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-fluorophenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[1-(4-fluorophenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD06335040
• PubChem SID: 164289244
• PubChem CID: 3771610

CALCULATED PROPERTIES

• Acid pKa: 11.103874
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5832448
• LogD (pH = 7.4): 2.5831697
• Log P: 2.5832458
• Molar Refractivity: 57.8575 cm^3
• Polarizability: 22.27389 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%