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

• ChemBase ID: 95254
• Molecular Formular: C9H5Cl2FN4
• Molecular Mass: 259.0672032
• Monoisotopic Mass: 257.98752976
• SMILES: n1c(nc(nc1Cl)Cl)Nc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Nc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C9H5Cl2FN4/c10-7-14-8(11)16-9(15-7)13-6-3-1-5(12)2-4-6/h1-4H,(H,13,14,15,16)
• InChIKey: GVFNRSSFMJILLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine
• Synonyms: N2-(4-fluorophenyl)-4,6-dichloro-1,3,5-triazin-2-amine; 4,6-Dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine; 2,4-Dichloro-6-(4-fluorophenylamino)-1,3,5-triazine; 2,4-二氯-6-(4-氟苯胺基)-1,3,5-三嗪

Database IDs

• CAS Number: 131468-33-2
• MDL Number: MFCD00115403
• PubChem SID: 162081904
• PubChem CID: 2779451

CALCULATED PROPERTIES

• Acid pKa: 12.14305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9342463
• LogD (pH = 7.4): 3.9342387
• Log P: 3.9342465
• Molar Refractivity: 62.1674 cm^3
• Polarizability: 22.251705 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A