2-methyl-4-(trifluoromethyl)-1,3-thiazole

• ChemBase ID: 100249
• Molecular Formular: C5H4F3NS
• Molecular Mass: 167.1521696
• Monoisotopic Mass: 167.00165479
• SMILES: n1c(C)scc1C(F)(F)F
• Canonical SMILES: FC(c1csc(n1)C)(F)F
• InChI: InChI=1S/C5H4F3NS/c1-3-9-4(2-10-3)5(6,7)8/h2H,1H3
• InChIKey: VKVKRKRGMBQYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole
• Synonyms: 2-Methyl-4-(trifluoromethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD08275737
• PubChem SID: 162086390
• PubChem CID: 15717201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.018792
• LogD (pH = 7.4): 2.018802
• Log P: 2.0188022
• Molar Refractivity: 31.3088 cm^3
• Polarizability: 11.377663 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant