N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C17H10Cl2F7N3O3 — CID 126044791

About N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126044791) has the molecular formula C17H10Cl2F7N3O3 and a molecular weight of 508.18 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126044791
• Molecular Formula: C17H10Cl2F7N3O3
• Molecular Weight: 508.18 g/mol
• Exact Mass: 507.00
• IUPAC Name: N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2Cl)cc1
• InChI: InChI=1S/C17H10Cl2F7N3O3/c18-12-5-10(7-27-28-17(25,26)15(20,21)16(22,23)24)6-13(19)14(12)32-8-9-1-3-11(4-2-9)29(30)31/h1-7,28H,8H2/b27-7+
• InChIKey: OMMHNSKMYCWUPW-OAHLVZFQSA-N
• XLogP: 6.19
• TPSA: 76.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.18
LogP ≤ 5	6.19
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-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126044791) is N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

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

The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2Cl)cc1.

What is the InChIKey of N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is OMMHNSKMYCWUPW-OAHLVZFQSA-N. The full InChI is InChI=1S/C17H10Cl2F7N3O3/c18-12-5-10(7-27-28-17(25,26)15(20,21)16(22,23)24)6-13(19)14(12)32-8-9-1-3-11(4-2-9)29(30)31/h1-7,28H,8H2/b27-7+.

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

N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 508.18 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126044791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).