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

• ChemBase ID: 97639
• Molecular Formular: C5H2F3NOS
• Molecular Mass: 181.1356896
• Monoisotopic Mass: 180.98091935
• SMILES: s1c(cnc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cnc(s1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NOS/c6-5(7,8)4-9-1-3(2-10)11-4/h1-2H
• InChIKey: SDTOCBWWASQPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 5-Formyl-2-(trifluoromethyl)-1,3-thiazole; 2-(Trifluoromethyl)-1,3-thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 903130-38-1
• MDL Number: MFCD08448192
• PubChem SID: 162084230
• PubChem CID: 17750413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7323736
• LogD (pH = 7.4): 1.7323737
• Log P: 1.7323737
• Molar Refractivity: 33.0854 cm^3
• Polarizability: 11.706912 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon