2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 253887
• Molecular Formular: C13H15ClF3NO3
• Molecular Mass: 325.7113096
• Monoisotopic Mass: 325.06925569
• SMILES: C(c1cc(NC(=O)C(Cl)C)c(cc1)OCCOC)(F)(F)F
• Canonical SMILES: COCCOc1ccc(cc1NC(=O)C(Cl)C)C(F)(F)F
• InChI: InChI=1S/C13H15ClF3NO3/c1-8(14)12(19)18-10-7-9(13(15,16)17)3-4-11(10)21-6-5-20-2/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
• InChIKey: XDBJUXZFTMVWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD13368186
• PubChem SID: 164309797
• PubChem CID: 43415456

CALCULATED PROPERTIES

• Acid pKa: 11.76786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9902656
• LogD (pH = 7.4): 2.9902482
• Log P: 2.9902658
• Molar Refractivity: 73.6485 cm^3
• Polarizability: 27.1112 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.844

Product Information

• Purity: 95%