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

• ChemBase ID: 93143
• Molecular Formular: C7H3Cl2F7N4
• Molecular Mass: 347.0203424
• Monoisotopic Mass: 345.96229902
• SMILES: n1c(nc(nc1Cl)NCC(C(C(F)(F)F)(F)F)(F)F)Cl
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(CNc1nc(Cl)nc(n1)Cl)F
• InChI: InChI=1S/C7H3Cl2F7N4/c8-2-18-3(9)20-4(19-2)17-1-5(10,11)6(12,13)7(14,15)16/h1H2,(H,17,18,19,20)
• InChIKey: SFKIGTXMFFRXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-1,3,5-triazin-2-amine
• Synonyms: 2-(N-Heptafluorobutylamino)-4,6-dichlorotriazine

Database IDs

• MDL Number: MFCD01320698
• PubChem SID: 162079828
• PubChem CID: 2774884

CALCULATED PROPERTIES

• Acid pKa: 11.291215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.180778
• LogD (pH = 7.4): 4.1807256
• Log P: 4.1807785
• Molar Refractivity: 58.4447 cm^3
• Polarizability: 20.052309 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant