N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

C21H18Cl4F3NO3 — CID 57318232

About N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57318232) has the molecular formula C21H18Cl4F3NO3 and a molecular weight of 531.19 g/mol. Its IUPAC name is N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

• Compound Name: N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
• PubChem CID: 57318232
• Molecular Formula: C21H18Cl4F3NO3
• Molecular Weight: 531.19 g/mol
• Exact Mass: 529.00
• IUPAC Name: N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
• SMILES: C=C(NOCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C21H18Cl4F3NO3/c1-13(14-3-5-15(6-4-14)21(26,27)28)29-32-9-2-8-31-20-17(22)11-16(12-18(20)23)30-10-7-19(24)25/h3-7,11-12,29H,1-2,8-10H2
• InChIKey: NCVVXOPTPYYSNG-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.19
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?

The IUPAC name of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57318232) is N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

What is the SMILES notation for N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?

The canonical SMILES for N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?

The InChIKey is NCVVXOPTPYYSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4F3NO3/c1-13(14-3-5-15(6-4-14)21(26,27)28)29-32-9-2-8-31-20-17(22)11-16(12-18(20)23)30-10-7-19(24)25/h3-7,11-12,29H,1-2,8-10H2.

What are the key properties of N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?

N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 531.19 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57318232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).