N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine

C14H15Br2ClFNO3 — CID 22963353

IUPACN-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(Cl)cc(OC/C=C(\F)Br)cc1Br
InChIInChI=1S/C14H15Br2ClFNO3/c1-9(2)19-22-6-5-21-14-11(15)7-10(8-12(14)17)20-4-3-13(16)18/h3,7-8H,4-6H2,1-2H3/b13-3-
InChIKeyUNEXMSLUFGEVNC-DXNYSGJVSA-N
MW459.54 g/mol
LogP5.48
Rot. Bonds8

About N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine

N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine (PubChem CID 22963353) has the molecular formula C14H15Br2ClFNO3 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine
PubChem CID22963353
Molecular FormulaC14H15Br2ClFNO3
Molecular Weight459.54 g/mol
Exact Mass456.91
IUPAC NameN-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(Cl)cc(OC/C=C(\F)Br)cc1Br
InChIInChI=1S/C14H15Br2ClFNO3/c1-9(2)19-22-6-5-21-14-11(15)7-10(8-12(14)17)20-4-3-13(16)18/h3,7-8H,4-6H2,1-2H3/b13-3-
InChIKeyUNEXMSLUFGEVNC-DXNYSGJVSA-N
XLogP5.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine (CID 22963353) is N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(Cl)cc(OC/C=C(\F)Br)cc1Br.
What is the InChIKey of N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine?
The InChIKey is UNEXMSLUFGEVNC-DXNYSGJVSA-N. The full InChI is InChI=1S/C14H15Br2ClFNO3/c1-9(2)19-22-6-5-21-14-11(15)7-10(8-12(14)17)20-4-3-13(16)18/h3,7-8H,4-6H2,1-2H3/b13-3-.
What are the key properties of N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine?
N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine has a molecular weight of 459.54 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).