4-chloro-5-fluoro-6-methyl-2-phenylpyrimidine

• ChemBase ID: 257123
• Molecular Formular: C11H8ClFN2
• Molecular Mass: 222.6460232
• Monoisotopic Mass: 222.03600417
• SMILES: n1c(nc(c(c1Cl)F)C)c1ccccc1
• Canonical SMILES: Cc1nc(nc(c1F)Cl)c1ccccc1
• InChI: InChI=1S/C11H8ClFN2/c1-7-9(13)10(12)15-11(14-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: APDNYMRZTXQKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-6-methyl-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoro-6-methyl-2-phenylpyrimidine
• Synonyms: 4-chloro-5-fluoro-6-methyl-2-phenylpyrimidine

Database IDs

• MDL Number: MFCD09863460
• PubChem SID: 164313033
• PubChem CID: 25324166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6033285
• LogD (pH = 7.4): 3.6033485
• Log P: 3.6033487
• Molar Refractivity: 68.8074 cm^3
• Polarizability: 22.207027 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.193

Product Information

• Purity: 95%