N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide

C14H12Cl4F3NO3 — CID 19356554

About N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide

N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide (PubChem CID 19356554) has the molecular formula C14H12Cl4F3NO3 and a molecular weight of 441.06 g/mol. Its IUPAC name is N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide
• PubChem CID: 19356554
• Molecular Formula: C14H12Cl4F3NO3
• Molecular Weight: 441.06 g/mol
• Exact Mass: 438.95
• IUPAC Name: N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(NCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H12Cl4F3NO3/c15-9-6-8(24-5-2-11(17)18)7-10(16)12(9)25-4-1-3-22-13(23)14(19,20)21/h2,6-7H,1,3-5H2,(H,22,23)
• InChIKey: QVAJAFURIYCWTH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide (CID 19356554) is N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide is O=C(NCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)C(F)(F)F.

What is the InChIKey of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide?

The InChIKey is QVAJAFURIYCWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl4F3NO3/c15-9-6-8(24-5-2-11(17)18)7-10(16)12(9)25-4-1-3-22-13(23)14(19,20)21/h2,6-7H,1,3-5H2,(H,22,23).

What are the key properties of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide?

N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 441.06 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 19356554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).