2-fluoro-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 66219
• Molecular Formular: C5H2F4N2
• Molecular Mass: 166.0763928
• Monoisotopic Mass: 166.01541095
• SMILES: c1(ncc(cn1)C(F)(F)F)F
• Canonical SMILES: Fc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C5H2F4N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1-2H
• InChIKey: QEWJTWUFYSMONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214344-68-9
• MDL Number: MFCD13185662
• PubChem SID: 162031958
• PubChem CID: 20071885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.548545
• LogD (pH = 7.4): 1.548545
• Log P: 1.548545
• Molar Refractivity: 29.5596 cm^3
• Polarizability: 9.985367 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, AVOID SKIN CONTACT
• TSCA Listed: false

Product Information

• Purity: 98%