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

• ChemBase ID: 97634
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: s1cc(C(=O)OC)nc1C(F)(F)F
• Canonical SMILES: COC(=O)c1csc(n1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2S/c1-12-4(11)3-2-13-5(10-3)6(7,8)9/h2H,1H3
• InChIKey: DYVSZYDFRKPHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105040
• PubChem CID: 53395649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0767593
• LogD (pH = 7.4): 2.0767593
• Log P: 2.0767593
• Molar Refractivity: 38.3706 cm^3
• Polarizability: 14.259576 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold