2-{1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 99312
• Molecular Formular: C15H5F17N2O2
• Molecular Mass: 568.1852544
• Monoisotopic Mass: 568.00795715
• SMILES: n1c([nH]c2ccccc12)C(F)(C(F)(F)F)OC(F)(F)C(C(F)(F)F)(F)OC(F)(F)C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(c1nc2c([nH]1)cccc2)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F
• InChI: InChI=1S/C15H5F17N2O2/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)34-7)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-4H,(H,33,34)
• InChIKey: HPWPTXMMPBCRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1,2,2,2-tetrafluoro-1-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-{1,2,2,2-Tetrafluoro-1-[2-(heptafluoropropoxy)propoxy-1,1,2,3,3,3-hexafluoro]ethyl}-1H-benzimidazole; 2-[Perfluoro(5-methyl-3,6-dioxanonan-2-yl)]-1H-benzimidazole

Database IDs

• CAS Number: 76145-90-9
• PubChem SID: 162085588
• PubChem CID: 12751206

CALCULATED PROPERTIES

• Acid pKa: 9.991594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.9832625
• LogD (pH = 7.4): 7.987841
• Log P: 7.988887
• Molar Refractivity: 78.718 cm^3
• Polarizability: 29.876272 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant