5-(chloromethyl)-3-cyclopropyl-2-(trifluoromethyl)thiophene

• ChemBase ID: 801558
• Molecular Formular: C9H8ClF3S
• Molecular Mass: 240.6730296
• Monoisotopic Mass: 239.9987336
• SMILES: s1c(c(cc1CCl)C1CC1)C(F)(F)F
• Canonical SMILES: ClCc1cc(c(s1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C9H8ClF3S/c10-4-6-3-7(5-1-2-5)8(14-6)9(11,12)13/h3,5H,1-2,4H2
• InChIKey: QPDYYLKNHBEVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-cyclopropyl-2-(trifluoromethyl)thiophene
• IUPAC Traditional name: 5-(chloromethyl)-3-cyclopropyl-2-(trifluoromethyl)thiophene
• Synonyms: 5-(CHLOROMETHYL)-3-CYCLOPROPYL-2-(TRIFLUOROMETHYL)THIOPHENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2649403
• LogD (pH = 7.4): 4.2649403
• Log P: 4.2649403
• Molar Refractivity: 50.9612 cm^3
• Polarizability: 18.722029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%