1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine

C17H9F10N3O3 — CID 126044338

About 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine

1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine (PubChem CID 126044338) has the molecular formula C17H9F10N3O3 and a molecular weight of 493.26 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine
• PubChem CID: 126044338
• Molecular Formula: C17H9F10N3O3
• Molecular Weight: 493.26 g/mol
• Exact Mass: 493.05
• IUPAC Name: 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine
• SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C17H9F10N3O3/c18-14(19,20)10-3-6-13(12(7-10)30(31)32)33-11-4-1-9(2-5-11)8-28-29-17(26,27)15(21,22)16(23,24)25/h1-8,29H/b28-8+
• InChIKey: ODXDOJMXMDNSOV-YLKCYHHESA-N
• XLogP: 6.12
• TPSA: 76.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.26
LogP ≤ 5	6.12
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 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine?

The IUPAC name of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine (CID 126044338) is 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine.

What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine?

The canonical SMILES for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine?

The InChIKey is ODXDOJMXMDNSOV-YLKCYHHESA-N. The full InChI is InChI=1S/C17H9F10N3O3/c18-14(19,20)10-3-6-13(12(7-10)30(31)32)33-11-4-1-9(2-5-11)8-28-29-17(26,27)15(21,22)16(23,24)25/h1-8,29H/b28-8+.

What are the key properties of 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine?

1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine has a molecular weight of 493.26 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine is sourced from PubChem (CID 126044338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).