2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]aniline

• ChemBase ID: 292504
• Molecular Formular: C11H13F2NSi
• Molecular Mass: 225.3099264
• Monoisotopic Mass: 225.07853239
• SMILES: Nc1c(C#C[Si](C)(C)C)cc(F)cc1F
• Canonical SMILES: Fc1cc(C#C[Si](C)(C)C)c(c(c1)F)N
• InChI: InChI=1S/C11H13F2NSi/c1-15(2,3)5-4-8-6-9(12)7-10(13)11(8)14/h6-7H,14H2,1-3H3
• InChIKey: GDOZAEFORBJZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]aniline
• IUPAC Traditional name: 2,4-difluoro-6-[2-(trimethylsilyl)ethynyl]aniline
• Synonyms: 2,4-Difluoro-6-((trimethylsilyl)ethynyl)aniline

Database IDs

• CAS Number: 684250-21-3
• PubChem SID: 180678035
• PubChem CID: 21578136

CALCULATED PROPERTIES

• Acid pKa: 17.701437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5415413
• LogD (pH = 7.4): 3.5415993
• Log P: 3.5416
• Molar Refractivity: 51.4278 cm^3
• Polarizability: 21.869165 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%