2-amino-5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]benzonitrile

• ChemBase ID: 51138
• Molecular Formular: C13H13F3N2Si
• Molecular Mass: 282.3364296
• Monoisotopic Mass: 282.08000962
• SMILES: C(c1cc(c(c(C#C[Si](C)(C)C)c1)N)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(cc(c1N)C#C[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2Si/c1-19(2,3)5-4-9-6-11(13(14,15)16)7-10(8-17)12(9)18/h6-7H,18H2,1-3H3
• InChIKey: IBTAKELRSAONNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]benzonitrile
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]benzonitrile
• Synonyms: 2-amino-5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]benzenecarbonitrile; 2-Amino-5-(trifluoromethyl)-3-[2-(trimethylsilyl)-ethynyl]benzenecarbonitrile

Database IDs

• MDL Number: MFCD16140263
• PubChem SID: 162055901
• PubChem CID: 50853211

CALCULATED PROPERTIES

• Acid pKa: 18.222317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9603643
• LogD (pH = 7.4): 3.9603996
• Log P: 3.9604
• Molar Refractivity: 62.6903 cm^3
• Polarizability: 25.417536 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 114 °C; 113-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%