4-chloro-6-(2-fluoropropan-2-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 246837
• Molecular Formular: C6H8ClFN4
• Molecular Mass: 190.6059232
• Monoisotopic Mass: 190.04215218
• SMILES: n1c(nc(nc1N)Cl)C(F)(C)C
• Canonical SMILES: Nc1nc(Cl)nc(n1)C(F)(C)C
• InChI: InChI=1S/C6H8ClFN4/c1-6(2,8)3-10-4(7)12-5(9)11-3/h1-2H3,(H2,9,10,11,12)
• InChIKey: QLGAUXJYKAVRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2-fluoropropan-2-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(2-fluoropropan-2-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-chloro-6-(2-fluoropropan-2-yl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD20694747
• PubChem SID: 164302747
• PubChem CID: 11446828

CALCULATED PROPERTIES

• Acid pKa: 15.066526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8811027
• LogD (pH = 7.4): 1.8811028
• Log P: 1.8811028
• Molar Refractivity: 46.5083 cm^3
• Polarizability: 16.214212 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%