N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine

C14H15BrCl2FNO3 — CID 22963451

IUPACN-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(F)cc(OC/C=C(\Cl)Br)cc1Cl
InChIInChI=1S/C14H15BrCl2FNO3/c1-9(2)19-22-6-5-21-14-11(16)7-10(8-12(14)18)20-4-3-13(15)17/h3,7-8H,4-6H2,1-2H3/b13-3-
InChIKeyDTILIXCWVKOFBQ-DXNYSGJVSA-N
MW415.09 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine

N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine (PubChem CID 22963451) has the molecular formula C14H15BrCl2FNO3 and a molecular weight of 415.09 g/mol. Its IUPAC name is N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine
PubChem CID22963451
Molecular FormulaC14H15BrCl2FNO3
Molecular Weight415.09 g/mol
Exact Mass412.96
IUPAC NameN-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(F)cc(OC/C=C(\Cl)Br)cc1Cl
InChIInChI=1S/C14H15BrCl2FNO3/c1-9(2)19-22-6-5-21-14-11(16)7-10(8-12(14)18)20-4-3-13(15)17/h3,7-8H,4-6H2,1-2H3/b13-3-
InChIKeyDTILIXCWVKOFBQ-DXNYSGJVSA-N
XLogP5.12
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.09
LogP ≤ 55.12
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-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine (CID 22963451) is N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(F)cc(OC/C=C(\Cl)Br)cc1Cl.
What is the InChIKey of N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine?
The InChIKey is DTILIXCWVKOFBQ-DXNYSGJVSA-N. The full InChI is InChI=1S/C14H15BrCl2FNO3/c1-9(2)19-22-6-5-21-14-11(16)7-10(8-12(14)18)20-4-3-13(15)17/h3,7-8H,4-6H2,1-2H3/b13-3-.
What are the key properties of N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine?
N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine has a molecular weight of 415.09 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).