2-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 245810
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C(F)(F)F)OC
• InChI: InChI=1S/C10H9ClF3NO2/c1-17-8-3-2-6(15-9(16)5-11)4-7(8)10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
• InChIKey: ZJLYSUYBGKIGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06660762
• PubChem SID: 164301720
• PubChem CID: 4961873

CALCULATED PROPERTIES

• Acid pKa: 13.714496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4684772
• LogD (pH = 7.4): 2.468477
• Log P: 2.4684772
• Molar Refractivity: 58.1111 cm^3
• Polarizability: 20.947208 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%