5-ethynyl-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 814012
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: c1(cnc(nc1)C(F)(F)F)C#C
• Canonical SMILES: C#Cc1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c1-2-5-3-11-6(12-4-5)7(8,9)10/h1,3-4H
• InChIKey: NJWZDSMEXLPWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-ethynyl-2-(trifluoromethyl)pyrimidine
• Synonyms: 5-ethynyl-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 1196153-54-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7927374
• LogD (pH = 7.4): 1.7927374
• Log P: 1.7927374
• Molar Refractivity: 33.5292 cm^3
• Polarizability: 12.4736805 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%