4,6-dichloro-2-ethyl-5-fluoropyrimidine

• ChemBase ID: 240224
• Molecular Formular: C6H5Cl2FN2
• Molecular Mass: 195.0217032
• Monoisotopic Mass: 193.98138175
• SMILES: c1(c(nc(nc1Cl)CC)Cl)F
• Canonical SMILES: CCc1nc(Cl)c(c(n1)Cl)F
• InChI: InChI=1S/C6H5Cl2FN2/c1-2-3-10-5(7)4(9)6(8)11-3/h2H2,1H3
• InChIKey: PCWBZTOPEQGYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-ethyl-5-fluoropyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-ethyl-5-fluoropyrimidine
• Synonyms: 4,6-dichloro-2-ethyl-5-fluoropyrimidine

Database IDs

• MDL Number: MFCD11110700
• PubChem SID: 164296134
• PubChem CID: 55264154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.065839
• LogD (pH = 7.4): 3.065839
• Log P: 3.065839
• Molar Refractivity: 43.9222 cm^3
• Polarizability: 15.971655 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.341

Product Information

• Purity: 95%