6-chloro-2-N-[4-(propan-2-yl)phenyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 96348
• Molecular Formular: C19H17ClF3N5
• Molecular Mass: 407.8199896
• Monoisotopic Mass: 407.11245791
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C(C)C)Cl)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1nc(Nc2ccc(cc2)C(C)C)nc(n1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17ClF3N5/c1-11(2)12-3-7-14(8-4-12)24-17-26-16(20)27-18(28-17)25-15-9-5-13(6-10-15)19(21,22)23/h3-11H,1-2H3,(H2,24,25,26,27,28)
• InChIKey: RHHQOZDVEHBNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-[4-(propan-2-yl)phenyl]-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-(4-isopropylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• Synonyms: N2-(4-isopropylphenyl)-N4-[4-(trifluoromethyl)phenyl]-6-chloro-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD00098341
• PubChem SID: 162082997
• PubChem CID: 2781357

CALCULATED PROPERTIES

• Acid pKa: 12.226355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.1245503
• LogD (pH = 7.4): 7.124557
• Log P: 7.1245637
• Molar Refractivity: 105.0491 cm^3
• Polarizability: 37.641518 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false