5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide

C23H11BrF13NO4 — CID 4500752

About 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide (PubChem CID 4500752) has the molecular formula C23H11BrF13NO4 and a molecular weight of 692.22 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide
• PubChem CID: 4500752
• Molecular Formula: C23H11BrF13NO4
• Molecular Weight: 692.22 g/mol
• Exact Mass: 690.97
• IUPAC Name: 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C23H11BrF13NO4/c24-13-6-4-11(5-7-13)15-8-9-16(40-15)17(39)38-14-3-1-2-12(10-14)18(25,26)20(29,30)41-21(31,32)19(27,28)22(33,34)42-23(35,36)37/h1-10H,(H,38,39)
• InChIKey: HVZQRGJXENMDIH-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 60.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.22
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide (CID 4500752) is 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide is O=C(Nc1cccc(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F)c1)c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide?

The InChIKey is HVZQRGJXENMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrF13NO4/c24-13-6-4-11(5-7-13)15-8-9-16(40-15)17(39)38-14-3-1-2-12(10-14)18(25,26)20(29,30)41-21(31,32)19(27,28)22(33,34)42-23(35,36)37/h1-10H,(H,38,39).

What are the key properties of 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide?

5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide has a molecular weight of 692.22 g/mol, XLogP of 9.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[3-[1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy]ethyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 4500752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).