5-[3,5-bis(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

• ChemBase ID: 811557
• Molecular Formular: C13H6F6OS
• Molecular Mass: 324.2415592
• Monoisotopic Mass: 324.00435513
• SMILES: s1c(ccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H6F6OS/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)11-2-1-10(6-20)21-11/h1-6H
• InChIKey: USYGTWDQZCNXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3,5-bis(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[3,5-bis(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
• Synonyms: 5-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.998258
• LogD (pH = 7.4): 4.998258
• Log P: 4.998258
• Molar Refractivity: 66.3996 cm^3
• Polarizability: 24.332148 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%