4,6-dichloro-2-(3-chloro-4-fluorophenyl)pyrimidine

• ChemBase ID: 237258
• Molecular Formular: C10H4Cl3FN2
• Molecular Mass: 277.5095632
• Monoisotopic Mass: 275.9424094
• SMILES: c1(nc(cc(n1)Cl)Cl)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1cc(Cl)nc(n1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H4Cl3FN2/c11-6-3-5(1-2-7(6)14)10-15-8(12)4-9(13)16-10/h1-4H
• InChIKey: UKAKPHJHFFAQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(3-chloro-4-fluorophenyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(3-chloro-4-fluorophenyl)pyrimidine
• Synonyms: 4,6-dichloro-2-(3-chloro-4-fluorophenyl)pyrimidine

Database IDs

• MDL Number: MFCD18599788
• PubChem SID: 164293168
• PubChem CID: 20195165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8243966
• LogD (pH = 7.4): 4.824397
• Log P: 4.824397
• Molar Refractivity: 74.8868 cm^3
• Polarizability: 24.386019 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.121

Product Information

• Purity: 95%