N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

C14H7ClF7N3O3 — CID 126045435

About N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine

N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (PubChem CID 126045435) has the molecular formula C14H7ClF7N3O3 and a molecular weight of 433.67 g/mol. Its IUPAC name is N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• PubChem CID: 126045435
• Molecular Formula: C14H7ClF7N3O3
• Molecular Weight: 433.67 g/mol
• Exact Mass: 433.01
• IUPAC Name: N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
• SMILES: O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1
• InChI: InChI=1S/C14H7ClF7N3O3/c15-7-1-3-9(10(5-7)25(26)27)11-4-2-8(28-11)6-23-24-14(21,22)12(16,17)13(18,19)20/h1-6,24H/b23-6-
• InChIKey: GDLKEEAHDGOTEF-OUBWWKSTSA-N
• XLogP: 5.22
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.67
LogP ≤ 5	5.22
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)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The IUPAC name of N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine (CID 126045435) is N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine.

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

The canonical SMILES for N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1.

What is the InChIKey of N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine?

The InChIKey is GDLKEEAHDGOTEF-OUBWWKSTSA-N. The full InChI is InChI=1S/C14H7ClF7N3O3/c15-7-1-3-9(10(5-7)25(26)27)11-4-2-8(28-11)6-23-24-14(21,22)12(16,17)13(18,19)20/h1-6,24H/b23-6-.

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

N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine has a molecular weight of 433.67 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine is sourced from PubChem (CID 126045435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).