N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C17H9BrCl2F7N3O3 — CID 126041642

About N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126041642) has the molecular formula C17H9BrCl2F7N3O3 and a molecular weight of 587.07 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126041642
• Molecular Formula: C17H9BrCl2F7N3O3
• Molecular Weight: 587.07 g/mol
• Exact Mass: 584.91
• IUPAC Name: N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C17H9BrCl2F7N3O3/c18-10-3-9(6-28-29-17(26,27)15(21,22)16(23,24)25)5-13(30(31)32)14(10)33-7-8-1-2-11(19)12(20)4-8/h1-6,29H,7H2/b28-6-
• InChIKey: PBBMNGUTKULNOS-IULVPYHESA-N
• XLogP: 6.96
• TPSA: 76.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126041642) is N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is PBBMNGUTKULNOS-IULVPYHESA-N. The full InChI is InChI=1S/C17H9BrCl2F7N3O3/c18-10-3-9(6-28-29-17(26,27)15(21,22)16(23,24)25)5-13(30(31)32)14(10)33-7-8-1-2-11(19)12(20)4-8/h1-6,29H,7H2/b28-6-.

What are the key properties of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 587.07 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126041642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).