3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine

• ChemBase ID: 61216
• Molecular Formular: C14H13ClF3N5
• Molecular Mass: 343.7347296
• Monoisotopic Mass: 343.08115778
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1Cl)C(F)(F)F)C
• Canonical SMILES: N=C(Nc1cc(ccc1Cl)C(F)(F)F)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H13ClF3N5/c1-7-5-8(2)21-13(20-7)23-12(19)22-11-6-9(14(16,17)18)3-4-10(11)15/h3-6H,1-2H3,(H3,19,20,21,22,23)
• InChIKey: UDZZAJFIUMYPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• Synonyms: N-[2-Chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)guanidine

Database IDs

• MDL Number: MFCD01563340
• PubChem SID: 162026957
• PubChem CID: 9567357

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4141772
• LogD (pH = 7.4): 3.6276867
• Log P: 3.6312258
• Molar Refractivity: 95.0966 cm^3
• Polarizability: 29.598598 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false