4-cyclopropyl-5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase ID: 801569
• Molecular Formular: C9H7F3OS
• Molecular Mass: 220.2114896
• Monoisotopic Mass: 220.0169705
• SMILES: s1c(cc(c1C(F)(F)F)C1CC1)C=O
• Canonical SMILES: O=Cc1cc(c(s1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C9H7F3OS/c10-9(11,12)8-7(5-1-2-5)3-6(4-13)14-8/h3-5H,1-2H2
• InChIKey: HYMFDVPQAWKTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-cyclopropyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• Synonyms: 4-CYCLOPROPYL-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3902006
• LogD (pH = 7.4): 3.3902006
• Log P: 3.3902006
• Molar Refractivity: 47.6783 cm^3
• Polarizability: 16.971743 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%