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

• ChemBase ID: 277381
• Molecular Formular: C10H6F3NOS
• Molecular Mass: 245.2209496
• Monoisotopic Mass: 245.01221948
• SMILES: [nH]1c(csc1=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1scc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3NOS/c11-10(12,13)7-3-1-2-6(4-7)8-5-16-9(15)14-8/h1-5H,(H,14,15)
• InChIKey: XEMOEJIQHRVMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09746493
• PubChem SID: 164333291
• PubChem CID: 43286730

CALCULATED PROPERTIES

• Acid pKa: 10.173384
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5417542
• LogD (pH = 7.4): 2.5411146
• Log P: 2.5417624
• Molar Refractivity: 56.5883 cm^3
• Polarizability: 20.434875 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%