4-chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine

• ChemBase ID: 96738
• Molecular Formular: C18H12ClF3N2O
• Molecular Mass: 364.7488896
• Monoisotopic Mass: 364.05902535
• SMILES: n1c(nc(c(c1Cl)Oc1cc(ccc1)C(F)(F)F)C)c1ccccc1
• Canonical SMILES: Cc1nc(nc(c1Oc1cccc(c1)C(F)(F)F)Cl)c1ccccc1
• InChI: InChI=1S/C18H12ClF3N2O/c1-11-15(25-14-9-5-8-13(10-14)18(20,21)22)16(19)24-17(23-11)12-6-3-2-4-7-12/h2-10H,1H3
• InChIKey: ITLZHFLHNDQKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine
• Synonyms: 4-Chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine

Database IDs

• MDL Number: MFCD00833315
• PubChem SID: 162083387
• PubChem CID: 2782010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.790017
• LogD (pH = 7.4): 5.7901917
• Log P: 5.7901936
• Molar Refractivity: 100.8055 cm^3
• Polarizability: 33.885025 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-96°C

Safety Information

• Storage Warning: Harmful