2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 241361
• Molecular Formular: C6H4F3NOS
• Molecular Mass: 195.1622696
• Monoisotopic Mass: 194.99656941
• SMILES: c1(ncc(s1)C=O)CC(F)(F)F
• Canonical SMILES: O=Cc1cnc(s1)CC(F)(F)F
• InChI: InChI=1S/C6H4F3NOS/c7-6(8,9)1-5-10-2-4(3-11)12-5/h2-3H,1H2
• InChIKey: OZWZNHZZNKPMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14657114
• PubChem SID: 164297271
• PubChem CID: 61392770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6649818
• LogD (pH = 7.4): 1.6650077
• Log P: 1.6650081
• Molar Refractivity: 37.6346 cm^3
• Polarizability: 13.380002 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%