3-{[3-(trifluoromethyl)phenyl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 233270
• Molecular Formular: C11H10F3NO2S
• Molecular Mass: 277.2628096
• Monoisotopic Mass: 277.03843423
• SMILES: S1(=O)(=O)CC(C=C1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO2S/c12-11(13,14)8-2-1-3-9(6-8)15-10-4-5-18(16,17)7-10/h1-6,10,15H,7H2
• InChIKey: YHXDUGZZDBQBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethyl)phenyl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[3-(trifluoromethyl)phenyl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-[3-(trifluoromethyl)phenyl]amine

Database IDs

• MDL Number: MFCD02166494
• PubChem SID: 164289180
• PubChem CID: 2886335

CALCULATED PROPERTIES

• Acid pKa: 14.803191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4185373
• LogD (pH = 7.4): 1.4201008
• Log P: 1.4201208
• Molar Refractivity: 62.6866 cm^3
• Polarizability: 23.26958 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%