N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine

C17H22Br2FNO3 — CID 22963690

IUPACN-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
SMILESCC(C)=NOCCCCOc1c(C)cc(OCC=C(Br)Br)cc1F
InChIInChI=1S/C17H22Br2FNO3/c1-12(2)21-24-8-5-4-7-23-17-13(3)10-14(11-15(17)20)22-9-6-16(18)19/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyUDVDHEUOVABWKI-UHFFFAOYSA-N
MW467.17 g/mol
LogP5.72
Rot. Bonds10

About N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine

N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine (PubChem CID 22963690) has the molecular formula C17H22Br2FNO3 and a molecular weight of 467.17 g/mol. Its IUPAC name is N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
PubChem CID22963690
Molecular FormulaC17H22Br2FNO3
Molecular Weight467.17 g/mol
Exact Mass465.00
IUPAC NameN-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
SMILESCC(C)=NOCCCCOc1c(C)cc(OCC=C(Br)Br)cc1F
InChIInChI=1S/C17H22Br2FNO3/c1-12(2)21-24-8-5-4-7-23-17-13(3)10-14(11-15(17)20)22-9-6-16(18)19/h6,10-11H,4-5,7-9H2,1-3H3
InChIKeyUDVDHEUOVABWKI-UHFFFAOYSA-N
XLogP5.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.17
LogP ≤ 55.72
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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Related Compounds

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine
CID 22963418
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
CID 22964038
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
CID 22963599
N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 22963711
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine (CID 22963690) is N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine is CC(C)=NOCCCCOc1c(C)cc(OCC=C(Br)Br)cc1F.
What is the InChIKey of N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine?
The InChIKey is UDVDHEUOVABWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2FNO3/c1-12(2)21-24-8-5-4-7-23-17-13(3)10-14(11-15(17)20)22-9-6-16(18)19/h6,10-11H,4-5,7-9H2,1-3H3.
What are the key properties of N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine?
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine has a molecular weight of 467.17 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).