4,6-dichloro-N-(2,4-difluorophenyl)-1,3,5-triazin-2-amine

• ChemBase ID: 93812
• Molecular Formular: C9H4Cl2F2N4
• Molecular Mass: 277.0576664
• Monoisotopic Mass: 275.97810795
• SMILES: n1c(nc(nc1Cl)Cl)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Nc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C9H4Cl2F2N4/c10-7-15-8(11)17-9(16-7)14-6-2-1-4(12)3-5(6)13/h1-3H,(H,14,15,16,17)
• InChIKey: PMDBPRSHHOBNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(2,4-difluorophenyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(2,4-difluorophenyl)-1,3,5-triazin-2-amine
• Synonyms: 2,4-Dichloro-6-(2,4-difluoroanilino)-1,3,5-triazine

Database IDs

• MDL Number: MFCD00105864
• PubChem SID: 162080477
• PubChem CID: 683106

CALCULATED PROPERTIES

• Acid pKa: 9.693983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0769215
• LogD (pH = 7.4): 4.074801
• Log P: 4.076948
• Molar Refractivity: 62.3838 cm^3
• Polarizability: 22.093988 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant