2-(prop-2-yn-1-yl)-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 801904
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: c1(cnc(nc1)CC#C)C(F)(F)F
• Canonical SMILES: C#CCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c1-2-3-7-12-4-6(5-13-7)8(9,10)11/h1,4-5H,3H2
• InChIKey: NNATXUAFKLFHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yl)-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(prop-2-yn-1-yl)-5-(trifluoromethyl)pyrimidine
• Synonyms: 2-PROP-2-YNYL-5-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7555146
• LogD (pH = 7.4): 1.7555151
• Log P: 1.7555151
• Molar Refractivity: 41.0099 cm^3
• Polarizability: 14.246063 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%