N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide

C25H12Br2F12N2O2 — CID 87289064

About N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide

N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide (PubChem CID 87289064) has the molecular formula C25H12Br2F12N2O2 and a molecular weight of 760.17 g/mol. Its IUPAC name is N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide
• PubChem CID: 87289064
• Molecular Formula: C25H12Br2F12N2O2
• Molecular Weight: 760.17 g/mol
• Exact Mass: 757.91
• IUPAC Name: N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide
• SMILES: CN(C(=O)c1c(F)cccc1F)c1cccc(C(=O)N(Br)c2ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)c1F
• InChI: InChI=1S/C25H12Br2F12N2O2/c1-40(21(43)18-14(28)5-3-6-15(18)29)17-7-2-4-12(19(17)30)20(42)41(27)16-9-8-11(10-13(16)26)22(31,24(34,35)36)23(32,33)25(37,38)39/h2-10H,1H3
• InChIKey: YUOPTDLVDQNSFG-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.17
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide?

The IUPAC name of N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide (CID 87289064) is N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide.

What is the SMILES notation for N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide?

The canonical SMILES for N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide is CN(C(=O)c1c(F)cccc1F)c1cccc(C(=O)N(Br)c2ccc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)c1F.

What is the InChIKey of N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide?

The InChIKey is YUOPTDLVDQNSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Br2F12N2O2/c1-40(21(43)18-14(28)5-3-6-15(18)29)17-7-2-4-12(19(17)30)20(42)41(27)16-9-8-11(10-13(16)26)22(31,24(34,35)36)23(32,33)25(37,38)39/h2-10H,1H3.

What are the key properties of N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide?

N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide has a molecular weight of 760.17 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-bromo-N-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-3-[(2,6-difluorobenzoyl)-methylamino]-2-fluorobenzamide is sourced from PubChem (CID 87289064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).