2-(chloromethyl)-5-(4-fluorophenyl)pyrimidine

• ChemBase ID: 801993
• Molecular Formular: C11H8ClFN2
• Molecular Mass: 222.6460232
• Monoisotopic Mass: 222.03600417
• SMILES: c1(cnc(nc1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1ncc(cn1)c1ccc(cc1)F
• InChI: InChI=1S/C11H8ClFN2/c12-5-11-14-6-9(7-15-11)8-1-3-10(13)4-2-8/h1-4,6-7H,5H2
• InChIKey: FWDYRMSRIMHTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4-fluorophenyl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-fluorophenyl)pyrimidine
• Synonyms: 2-(CHLOROMETHYL)-5-(4-FLUOROPHENYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9358256
• LogD (pH = 7.4): 2.9358282
• Log P: 2.9358284
• Molar Refractivity: 57.4525 cm^3
• Polarizability: 22.7968 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%