1,1,1-trifluoro-3-(thiophen-3-yl)propan-2-one

• ChemBase ID: 797779
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: C(C(=O)Cc1cscc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Cc1cscc1
• InChI: InChI=1S/C7H5F3OS/c8-7(9,10)6(11)3-5-1-2-12-4-5/h1-2,4H,3H2
• InChIKey: RPXYULFGPUFVPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(thiophen-3-yl)propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-(thiophen-3-yl)propan-2-one
• Synonyms: 1,1,1-Trifluoro-3-thiophen-3-yl-propan-2-one

Database IDs

• CAS Number: 125774-46-1

CALCULATED PROPERTIES

• Acid pKa: 7.596262
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8499267
• LogD (pH = 7.4): 2.6396785
• Log P: 2.8533902
• Molar Refractivity: 39.0327 cm^3
• Polarizability: 14.169564 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%