2,3,3-trichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]prop-2-enamide

• ChemBase ID: 96424
• Molecular Formular: C14H7Cl3F3NOS
• Molecular Mass: 400.6306896
• Monoisotopic Mass: 398.92660255
• SMILES: s1c(c(c2ccccc2)c(c1)NC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F
• Canonical SMILES: ClC(=C(C(=O)Nc1csc(c1c1ccccc1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C14H7Cl3F3NOS/c15-10(12(16)17)13(22)21-8-6-23-11(14(18,19)20)9(8)7-4-2-1-3-5-7/h1-6H,(H,21,22)
• InChIKey: VIASASSBNGKDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
• Synonyms: N1-[4-phenyl-5-(trifluoromethyl)-3-thienyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00113884
• PubChem SID: 162083073
• PubChem CID: 2781482

CALCULATED PROPERTIES

• Acid pKa: 11.448309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.548485
• LogD (pH = 7.4): 5.548448
• Log P: 5.5484853
• Molar Refractivity: 98.7594 cm^3
• Polarizability: 33.2584 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false