4-ethynyl-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 814014
• Molecular Formular: C7H3F3N2
• Molecular Mass: 172.1073296
• Monoisotopic Mass: 172.02483277
• SMILES: c1c(nc(nc1)C(F)(F)F)C#C
• Canonical SMILES: C#Cc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c1-2-5-3-4-11-6(12-5)7(8,9)10/h1,3-4H
• InChIKey: CJYAPWBYJDEZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-ethynyl-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-ethynyl-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 37972-21-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1798506
• LogD (pH = 7.4): 2.1798506
• Log P: 2.1798506
• Molar Refractivity: 33.1572 cm^3
• Polarizability: 12.473622 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%