4-tert-butyl-5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase ID: 801570
• Molecular Formular: C10H11F3OS
• Molecular Mass: 236.2539496
• Monoisotopic Mass: 236.04827063
• SMILES: s1c(cc(c1C(F)(F)F)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1cc(c(s1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C10H11F3OS/c1-9(2,3)7-4-6(5-14)15-8(7)10(11,12)13/h4-5H,1-3H3
• InChIKey: FJAJPKCFTYUBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-tert-butyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• Synonyms: 4-TERT-BUTYL-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1539736
• LogD (pH = 7.4): 4.1539736
• Log P: 4.1539736
• Molar Refractivity: 53.9556 cm^3
• Polarizability: 19.43874 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%