2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]acetamide

• ChemBase ID: 96423
• Molecular Formular: C13H9ClF3NOS
• Molecular Mass: 319.7298696
• Monoisotopic Mass: 319.00454725
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3NOS/c14-6-10(19)18-9-7-20-12(13(15,16)17)11(9)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,19)
• InChIKey: CDQKTDKDLUNZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]acetamide
• Synonyms: N1-[4-Phenyl-5-(trifluoromethyl)-3-thienyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD00113878
• PubChem SID: 162083072
• PubChem CID: 2781479

CALCULATED PROPERTIES

• Acid pKa: 11.928053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.186255
• LogD (pH = 7.4): 4.186243
• Log P: 4.186255
• Molar Refractivity: 73.674 cm^3
• Polarizability: 27.782562 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true