5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]pyridin-2-amine

• ChemBase ID: 33003
• Molecular Formular: C11H13F3N2Si
• Molecular Mass: 258.3150296
• Monoisotopic Mass: 258.08000962
• SMILES: c1(cnc(c(c1)C#C[Si](C)(C)C)N)C(F)(F)F
• Canonical SMILES: FC(c1cnc(c(c1)C#C[Si](C)(C)C)N)(F)F
• InChI: InChI=1S/C11H13F3N2Si/c1-17(2,3)5-4-8-6-9(11(12,13)14)7-16-10(8)15/h6-7H,1-3H3,(H2,15,16)
• InChIKey: KLSNMJYIWORYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]pyridin-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)-3-[2-(trimethylsilyl)ethynyl]pyridin-2-amine
• Synonyms: 5-(Trifluoromethyl)-3-((trimethylsilyl)ethynyl)pyridin-2-amine; 5-(Trifluoromethyl)-3-((trimethylsilyl)ethynyl)-pyridin-2-amine; 5-(Trifluoromethyl)-3-((trimethylsilyl)ethynyl)pyridin-2-amine

Database IDs

• CAS Number: 1036027-52-7
• MDL Number: MFCD12026753
• PubChem SID: 160996310
• PubChem CID: 46736871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4567823
• LogD (pH = 7.4): 3.5310628
• Log P: 3.5321
• Molar Refractivity: 55.1253 cm^3
• Polarizability: 22.730598 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13F3N2Si

DETAILS

Sigma Aldrich - ADE000615

Other Notes
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