2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 50736
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: C(C(=O)c1c[nH]cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1c[nH]cc1
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-1-2-10-3-4/h1-3,10H
• InChIKey: RJDXBZJGMUWDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one; 2,2,2-Trifluoro-1-(1H-pyrrol-3-yl)-1-ethanone

Database IDs

• CAS Number: 130408-89-8
• MDL Number: MFCD12924726
• PubChem SID: 162055499
• PubChem CID: 14890897

CALCULATED PROPERTIES

• Acid pKa: 13.40189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7431061
• LogD (pH = 7.4): 1.7431056
• Log P: 1.7431061
• Molar Refractivity: 32.2298 cm^3
• Polarizability: 11.380508 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 111 °C
• Hydrophobicity(logP): 1.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%