4-(3-fluorophenyl)-2-methylpyrimidine

• ChemBase ID: 797369
• Molecular Formular: C11H9FN2
• Molecular Mass: 188.2009632
• Monoisotopic Mass: 188.07497652
• SMILES: c1c(nc(nc1)C)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C11H9FN2/c1-8-13-6-5-11(14-8)9-3-2-4-10(12)7-9/h2-7H,1H3
• InChIKey: JPFCNAIVBQDQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-(3-fluorophenyl)-2-methylpyrimidine
• Synonyms: 4-(3-Fluorophenyl)-2-MethylpyriMidine

Database IDs

• CAS Number: 85979-50-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.744338
• LogD (pH = 7.4): 2.745743
• Log P: 2.745761
• Molar Refractivity: 52.3273 cm^3
• Polarizability: 20.904669 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%