2-amino-5-fluoro-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 96242
• Molecular Formular: C4H2F4N2OS
• Molecular Mass: 202.1300928
• Monoisotopic Mass: 201.98239657
• SMILES: N1=C(SC(C1=O)(C(F)(F)F)F)N
• Canonical SMILES: FC(C1(F)SC(=NC1=O)N)(F)F
• InChI: InChI=1S/C4H2F4N2OS/c5-3(4(6,7)8)1(11)10-2(9)12-3/h(H2,9,10,11)
• InChIKey: HZDNXMIRSSYJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoro-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-amino-5-fluoro-5-(trifluoromethyl)-1,3-thiazol-4-one
• Synonyms: 2-Amino-5-fluoro-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one

Database IDs

• CAS Number: 13973-15-4
• MDL Number: MFCD00662376
• PubChem SID: 162082891
• PubChem CID: 535730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.36061
• LogD (pH = 7.4): 1.3606101
• Log P: 1.3606101
• Molar Refractivity: 32.5645 cm^3
• Polarizability: 12.241406 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful