2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole

C20H9F13N2O2 — CID 156866347

About 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole

2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole (PubChem CID 156866347) has the molecular formula C20H9F13N2O2 and a molecular weight of 556.28 g/mol. Its IUPAC name is 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole
• PubChem CID: 156866347
• Molecular Formula: C20H9F13N2O2
• Molecular Weight: 556.28 g/mol
• Exact Mass: 556.05
• IUPAC Name: 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole
• SMILES: FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)c1ccc(-c2nc3ccccc3[nH]2)cc1)C(F)(F)F
• InChI: InChI=1S/C20H9F13N2O2/c21-13(22)14(23)36-20(32,33)17(26,18(27,28)29)37-19(30,31)16(24,25)10-7-5-9(6-8-10)15-34-11-3-1-2-4-12(11)35-15/h1-8H,(H,34,35)
• InChIKey: VADUSMDKZBHHNW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.28
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole?

The IUPAC name of 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole (CID 156866347) is 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole.

What is the SMILES notation for 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole?

The canonical SMILES for 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole is FC(F)=C(F)OC(F)(F)C(F)(OC(F)(F)C(F)(F)c1ccc(-c2nc3ccccc3[nH]2)cc1)C(F)(F)F.

What is the InChIKey of 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole?

The InChIKey is VADUSMDKZBHHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F13N2O2/c21-13(22)14(23)36-20(32,33)17(26,18(27,28)29)37-19(30,31)16(24,25)10-7-5-9(6-8-10)15-34-11-3-1-2-4-12(11)35-15/h1-8H,(H,34,35).

What are the key properties of 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole?

2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole has a molecular weight of 556.28 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 156866347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).