5-(difluoromethyl)pyrimidine

• ChemBase ID: 58860
• Molecular Formular: C5H4F2N2
• Molecular Mass: 130.0954664
• Monoisotopic Mass: 130.03425458
• SMILES: c1ncc(cn1)C(F)F
• Canonical SMILES: FC(c1cncnc1)F
• InChI: InChI=1S/C5H4F2N2/c6-5(7)4-1-8-3-9-2-4/h1-3,5H
• InChIKey: QHHDFZKKOOQUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)pyrimidine
• IUPAC Traditional name: 5-(difluoromethyl)pyrimidine
• Synonyms: 5-(Difluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD19442246
• PubChem SID: 162063623
• PubChem CID: 54772439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43881452
• LogD (pH = 7.4): 0.43882334
• Log P: 0.43882343
• Molar Refractivity: 27.8063 cm^3
• Polarizability: 10.011148 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%