5-(trifluoromethyl)-1,3,4-thiadiazole-2-carbaldehyde

• ChemBase ID: 801664
• Molecular Formular: C4HF3N2OS
• Molecular Mass: 182.1237496
• Monoisotopic Mass: 181.97616832
• SMILES: s1c(nnc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C4HF3N2OS/c5-4(6,7)3-9-8-2(1-10)11-3/h1H
• InChIKey: CVBHOLONBSFABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carbaldehyde
• Synonyms: 5-(TRIFLUOROMETHYL)-1,3,4-THIADIAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 1260667-41-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3824253
• LogD (pH = 7.4): 1.3824253
• Log P: 1.3824253
• Molar Refractivity: 32.8881 cm^3
• Polarizability: 11.037724 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%