3-chloro-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 28249
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(NCc1c(F)cccc1)CCCl
• Canonical SMILES: ClCCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C10H11ClFNO/c11-6-5-10(14)13-7-8-3-1-2-4-9(8)12/h1-4H,5-7H2,(H,13,14)
• InChIKey: JTGWKGYKJXYCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-Chloro-N-(2-fluorobenzyl)propanamide

Database IDs

• CAS Number: 895367-68-7
• MDL Number: MFCD08076778
• PubChem SID: 160991556
• PubChem CID: 16787206

CALCULATED PROPERTIES

• Acid pKa: 13.071484
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8349193
• LogD (pH = 7.4): 1.8349185
• Log P: 1.8349193
• Molar Refractivity: 53.6442 cm^3
• Polarizability: 20.444836 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false