N2-benzyl-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 441073
• Molecular Formular: C16H14FN5
• Molecular Mass: 295.3142632
• Monoisotopic Mass: 295.12332369
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1c(F)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1ccccc1F
• InChI: InChI=1S/C16H14FN5/c17-13-9-5-4-8-12(13)14-20-15(18)22-16(21-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H3,18,19,20,21,22)
• InChIKey: VTFWBAMWOFWMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-(2-fluorophenyl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9582443
• LogD (pH = 7.4): 4.053574
• Log P: 4.054938
• Molar Refractivity: 97.5479 cm^3
• Polarizability: 31.289818 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -4.31
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4