2-(1,1-difluoroethyl)-3-methylpyrazine

• ChemBase ID: 32926
• Molecular Formular: C7H8F2N2
• Molecular Mass: 158.1486264
• Monoisotopic Mass: 158.06555471
• SMILES: c1(c(nccn1)C)C(C)(F)F
• Canonical SMILES: Cc1nccnc1C(F)(F)C
• InChI: InChI=1S/C7H8F2N2/c1-5-6(7(2,8)9)11-4-3-10-5/h3-4H,1-2H3
• InChIKey: HAANCFJYPUAOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-difluoroethyl)-3-methylpyrazine
• IUPAC Traditional name: 2-(1,1-difluoroethyl)-3-methylpyrazine
• Synonyms: 2-(1,1-Difluoroethyl)-3-methylpyrazine

Database IDs

• MDL Number: MFCD12026742
• PubChem SID: 160996233
• PubChem CID: 45790645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69226515
• LogD (pH = 7.4): 0.69227207
• Log P: 0.6922722
• Molar Refractivity: 36.0695 cm^3
• Polarizability: 13.529854 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%