2-(propan-2-yl)-4-(trifluoromethyl)-1,3-thiazole

• ChemBase ID: 64203
• Molecular Formular: C7H8F3NS
• Molecular Mass: 195.2053296
• Monoisotopic Mass: 195.03295492
• SMILES: c1(nc(sc1)C(C)C)C(F)(F)F
• Canonical SMILES: CC(c1scc(n1)C(F)(F)F)C
• InChI: InChI=1S/C7H8F3NS/c1-4(2)6-11-5(3-12-6)7(8,9)10/h3-4H,1-2H3
• InChIKey: PRLMUSHZOWBWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-4-(trifluoromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-isopropyl-4-(trifluoromethyl)-1,3-thiazole
• Synonyms: 2-Isopropyl-4-(trifluoromethyl)-1,3-thiazole; 2-Isopropyl-4-trifluoromethylthiazole

Database IDs

• CAS Number: 916420-24-1
• MDL Number: MFCD09025729
• PubChem SID: 162029942
• PubChem CID: 16427112

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2623181
• LogD (pH = 7.4): 3.262324
• Log P: 3.2623243
• Molar Refractivity: 40.5102 cm^3
• Polarizability: 14.901963 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%