4,6-dichloro-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

• ChemBase ID: 96346
• Molecular Formular: C10H5Cl2F3N4
• Molecular Mass: 309.0747096
• Monoisotopic Mass: 307.9843362
• SMILES: n1c(nc(nc1Nc1ccc(cc1)C(F)(F)F)Cl)Cl
• Canonical SMILES: FC(c1ccc(cc1)Nc1nc(Cl)nc(n1)Cl)(F)F
• InChI: InChI=1S/C10H5Cl2F3N4/c11-7-17-8(12)19-9(18-7)16-6-3-1-5(2-4-6)10(13,14)15/h1-4H,(H,16,17,18,19)
• InChIKey: HNKFLSVKRDEXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• Synonyms: N2-[4-(trifluoromethyl)phenyl]-4,6-dichloro-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00111502
• PubChem SID: 162082995
• PubChem CID: 2781352

CALCULATED PROPERTIES

• Acid pKa: 11.937993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.669393
• LogD (pH = 7.4): 4.6693807
• Log P: 4.669393
• Molar Refractivity: 67.9247 cm^3
• Polarizability: 23.842466 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true