N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine

C19H16F6N2O4 — CID 74062449

About N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine

N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine (PubChem CID 74062449) has the molecular formula C19H16F6N2O4 and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
• PubChem CID: 74062449
• Molecular Formula: C19H16F6N2O4
• Molecular Weight: 450.34 g/mol
• Exact Mass: 450.10
• IUPAC Name: N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
• SMILES: ON=C(c1ccc(OCCCOc2ccc(C(=NO)C(F)(F)F)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C19H16F6N2O4/c20-18(21,22)16(26-28)12-2-6-14(7-3-12)30-10-1-11-31-15-8-4-13(5-9-15)17(27-29)19(23,24)25/h2-9,28-29H,1,10-11H2
• InChIKey: SYXZKGJVDFBIOH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.34
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine?

The IUPAC name of N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine (CID 74062449) is N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine.

What is the SMILES notation for N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine?

The canonical SMILES for N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine is ON=C(c1ccc(OCCCOc2ccc(C(=NO)C(F)(F)F)cc2)cc1)C(F)(F)F.

What is the InChIKey of N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine?

The InChIKey is SYXZKGJVDFBIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O4/c20-18(21,22)16(26-28)12-2-6-14(7-3-12)30-10-1-11-31-15-8-4-13(5-9-15)17(27-29)19(23,24)25/h2-9,28-29H,1,10-11H2.

What are the key properties of N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine?

N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine has a molecular weight of 450.34 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 74062449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).