2,2,2-trifluoro-1-{1-[tris(propan-2-yl)silyl]-1H-pyrrol-3-yl}ethan-1-one

• ChemBase ID: 238714
• Molecular Formular: C15H24F3NOSi
• Molecular Mass: 319.4378696
• Monoisotopic Mass: 319.15792559
• SMILES: n1(cc(C(=O)C(F)(F)F)cc1)[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: O=C(C(F)(F)F)c1ccn(c1)[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C15H24F3NOSi/c1-10(2)21(11(3)4,12(5)6)19-8-7-13(9-19)14(20)15(16,17)18/h7-12H,1-6H3
• InChIKey: NDWKCTCUEMITEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-{1-[tris(propan-2-yl)silyl]-1H-pyrrol-3-yl}ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-[1-(triisopropylsilyl)pyrrol-3-yl]ethanone
• Synonyms: 2,2,2-trifluoro-1-{1-[tris(propan-2-yl)silyl]-1H-pyrrol-3-yl}ethan-1-one

Database IDs

• MDL Number: MFCD22378615
• PubChem SID: 164294624
• PubChem CID: 14890894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7027
• LogD (pH = 7.4): 4.7027
• Log P: 4.7027
• Molar Refractivity: 77.5162 cm^3
• Polarizability: 30.500868 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.548

Product Information

• Purity: 95%