N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine

C14H14Br2Cl2FNO3 — CID 22963334

IUPACN-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(Cl)cc(OCC=C(Br)Br)c(F)c1Cl
InChIInChI=1S/C14H14Br2Cl2FNO3/c1-8(2)20-23-6-5-22-14-9(17)7-10(13(19)12(14)18)21-4-3-11(15)16/h3,7H,4-6H2,1-2H3
InChIKeyWDGSCJXCHJGQJG-UHFFFAOYSA-N
MW493.98 g/mol
LogP5.93
Rot. Bonds8

About N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine

N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine (PubChem CID 22963334) has the molecular formula C14H14Br2Cl2FNO3 and a molecular weight of 493.98 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
PubChem CID22963334
Molecular FormulaC14H14Br2Cl2FNO3
Molecular Weight493.98 g/mol
Exact Mass490.87
IUPAC NameN-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(Cl)cc(OCC=C(Br)Br)c(F)c1Cl
InChIInChI=1S/C14H14Br2Cl2FNO3/c1-8(2)20-23-6-5-22-14-9(17)7-10(13(19)12(14)18)21-4-3-11(15)16/h3,7H,4-6H2,1-2H3
InChIKeyWDGSCJXCHJGQJG-UHFFFAOYSA-N
XLogP5.93
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.98
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine (CID 22963334) is N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(Cl)cc(OCC=C(Br)Br)c(F)c1Cl.
What is the InChIKey of N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine?
The InChIKey is WDGSCJXCHJGQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2Cl2FNO3/c1-8(2)20-23-6-5-22-14-9(17)7-10(13(19)12(14)18)21-4-3-11(15)16/h3,7H,4-6H2,1-2H3.
What are the key properties of N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine?
N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine has a molecular weight of 493.98 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).