5-(trifluoromethyl)pyrimidine-2-carbonitrile

• ChemBase ID: 803641
• Molecular Formular: C6H2F3N3
• Molecular Mass: 173.0953896
• Monoisotopic Mass: 173.02008174
• SMILES: c1(cnc(nc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H2F3N3/c7-6(8,9)4-2-11-5(1-10)12-3-4/h2-3H
• InChIKey: HMSRHSYEIUAFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrimidine-2-carbonitrile
• IUPAC Traditional name: 5-(trifluoromethyl)pyrimidine-2-carbonitrile
• Synonyms: 5-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.473045
• LogD (pH = 7.4): 1.473045
• Log P: 1.473045
• Molar Refractivity: 34.0785 cm^3
• Polarizability: 11.860293 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%