5-fluoropyrimidine-2,4-dicarbonitrile

• ChemBase ID: 98703
• Molecular Formular: C6HFN4
• Molecular Mass: 148.0973432
• Monoisotopic Mass: 148.01852427
• SMILES: n1c(nc(c(c1)F)C#N)C#N
• Canonical SMILES: N#Cc1ncc(c(n1)C#N)F
• InChI: InChI=1S/C6HFN4/c7-4-3-10-6(2-9)11-5(4)1-8/h3H
• InChIKey: LKPKBTPEPJVRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidine-2,4-dicarbonitrile
• IUPAC Traditional name: 5-fluoropyrimidine-2,4-dicarbonitrile
• Synonyms: 2,4-Dicyano-5-fluoropyrimidine; 5-Fluoropyrimidine-2,4-dicarbonitrile

Database IDs

• PubChem SID: 162105234
• PubChem CID: 45933698

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9824181
• LogD (pH = 7.4): 0.9824181
• Log P: 0.9824181
• Molar Refractivity: 33.6708 cm^3
• Polarizability: 12.062645 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38°C

Safety Information

• Storage Warning: Toxic