4-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 278586
• Molecular Formular: C4H2F3NOS
• Molecular Mass: 169.1249896
• Monoisotopic Mass: 168.98091935
• SMILES: c1(C(F)(F)F)[nH]c(=O)sc1
• Canonical SMILES: FC(c1csc(=O)[nH]1)(F)F
• InChI: InChI=1S/C4H2F3NOS/c5-4(6,7)2-1-10-3(9)8-2/h1H,(H,8,9)
• InChIKey: NUTIRAIHGFECTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(trifluoromethyl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(trifluoromethyl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD12131297
• PubChem SID: 164334496
• PubChem CID: 17977185

CALCULATED PROPERTIES

• Acid pKa: 7.2194176
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.159106
• LogD (pH = 7.4): 0.8349679
• Log P: 1.1663704
• Molar Refractivity: 31.4521 cm^3
• Polarizability: 11.176374 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%