2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 236879
• Molecular Formular: C12H13ClF3NO2
• Molecular Mass: 295.6853296
• Monoisotopic Mass: 295.058691
• SMILES: C(c1cc(NC(=O)CCl)c(cc1)OCCC)(F)(F)F
• Canonical SMILES: CCCOc1ccc(cc1NC(=O)CCl)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO2/c1-2-5-19-10-4-3-8(12(14,15)16)6-9(10)17-11(18)7-13/h3-4,6H,2,5,7H2,1H3,(H,17,18)
• InChIKey: NWGXJXXLBKIOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655051
• PubChem SID: 164292789
• PubChem CID: 4656638

CALCULATED PROPERTIES

• Acid pKa: 11.85838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3478074
• LogD (pH = 7.4): 3.347793
• Log P: 3.3478076
• Molar Refractivity: 67.3837 cm^3
• Polarizability: 24.531218 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%