5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase ID: 801567
• Molecular Formular: C6H3F3OS
• Molecular Mass: 180.1476296
• Monoisotopic Mass: 179.98567038
• SMILES: s1c(ccc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C6H3F3OS/c7-6(8,9)5-2-1-4(3-10)11-5/h1-3H
• InChIKey: DIFPFGFTRSMNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)thiophene-2-carbaldehyde
• Synonyms: 5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6089175
• LogD (pH = 7.4): 2.6089175
• Log P: 2.6089175
• Molar Refractivity: 35.2897 cm^3
• Polarizability: 12.406591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%