2-(4-bromo-3-fluorophenoxy)-4-methylpyrimidine

• ChemBase ID: 249201
• Molecular Formular: C11H8BrFN2O
• Molecular Mass: 283.0964232
• Monoisotopic Mass: 281.98040311
• SMILES: c1(nc(ccn1)C)Oc1cc(c(cc1)Br)F
• Canonical SMILES: Cc1ccnc(n1)Oc1ccc(c(c1)F)Br
• InChI: InChI=1S/C11H8BrFN2O/c1-7-4-5-14-11(15-7)16-8-2-3-9(12)10(13)6-8/h2-6H,1H3
• InChIKey: VOLCWTPRBCGTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3-fluorophenoxy)-4-methylpyrimidine
• IUPAC Traditional name: 2-(4-bromo-3-fluorophenoxy)-4-methylpyrimidine
• Synonyms: 2-(4-bromo-3-fluorophenoxy)-4-methylpyrimidine

Database IDs

• MDL Number: MFCD20765269
• PubChem SID: 164305111
• PubChem CID: 64464804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2716222
• LogD (pH = 7.4): 3.2716331
• Log P: 3.2716334
• Molar Refractivity: 61.3398 cm^3
• Polarizability: 23.24738 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%