2-chloro-N-ethyl-N-({[(4-fluorophenyl)methyl]carbamoyl}methyl)acetamide

• ChemBase ID: 240968
• Molecular Formular: C13H16ClFN2O2
• Molecular Mass: 286.7297432
• Monoisotopic Mass: 286.08843366
• SMILES: C(=O)(N(CC(=O)NCc1ccc(F)cc1)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H16ClFN2O2/c1-2-17(13(19)7-14)9-12(18)16-8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)
• InChIKey: CMJSSXKGIYWLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-({[(4-fluorophenyl)methyl]carbamoyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-({[(4-fluorophenyl)methyl]carbamoyl}methyl)acetamide
• Synonyms: 2-chloro-N-ethyl-N-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}acetamide

Database IDs

• MDL Number: MFCD06363479
• PubChem SID: 164296878
• PubChem CID: 2554544

CALCULATED PROPERTIES

• Acid pKa: 13.912309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0731074
• LogD (pH = 7.4): 1.0731072
• Log P: 1.0731074
• Molar Refractivity: 71.3936 cm^3
• Polarizability: 27.220713 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%