5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde

• ChemBase ID: 811544
• Molecular Formular: C12H7F3O2S
• Molecular Mass: 272.2429896
• Monoisotopic Mass: 272.01188512
• SMILES: s1c(ccc1c1ccc(cc1)OC(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H7F3O2S/c13-12(14,15)17-9-3-1-8(2-4-9)11-6-5-10(7-16)18-11/h1-7H
• InChIKey: XLTTVUOPEXWBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde
• Synonyms: 5-[4-(TRIFLUOROMETHOXY)PHENYL]THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6736727
• LogD (pH = 7.4): 4.6736727
• Log P: 4.6736727
• Molar Refractivity: 57.5225 cm^3
• Polarizability: 23.642431 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%