6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 95816
• Molecular Formular: C10H6F13N5O
• Molecular Mass: 459.1667816
• Monoisotopic Mass: 459.0364767
• SMILES: n1c(nc(nc1OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N)N
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(COc1nc(N)nc(n1)N)F
• InChI: InChI=1S/C10H6F13N5O/c11-5(12,1-29-4-27-2(24)26-3(25)28-4)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h1H2,(H4,24,25,26,27,28)
• InChIKey: YPGCCGOAPJDVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine
• Synonyms: 6-[(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)oxy]-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD00219316
• PubChem SID: 162082465
• PubChem CID: 2780455

CALCULATED PROPERTIES

• Acid pKa: 15.202204
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.3407626
• LogD (pH = 7.4): 4.5317874
• Log P: 4.534877
• Molar Refractivity: 67.0137 cm^3
• Polarizability: 23.386082 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true