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

C14H15Br2F2NO3 — CID 22963408

IUPACN-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(F)cc(OCC=C(Br)Br)cc1F
InChIInChI=1S/C14H15Br2F2NO3/c1-9(2)19-22-6-5-21-14-11(17)7-10(8-12(14)18)20-4-3-13(15)16/h3,7-8H,4-6H2,1-2H3
InChIKeySYZPYWZUZZFVOQ-UHFFFAOYSA-N
MW443.08 g/mol
LogP4.77
Rot. Bonds8

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

N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine (PubChem CID 22963408) has the molecular formula C14H15Br2F2NO3 and a molecular weight of 443.08 g/mol. Its IUPAC name is N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
PubChem CID22963408
Molecular FormulaC14H15Br2F2NO3
Molecular Weight443.08 g/mol
Exact Mass440.94
IUPAC NameN-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(F)cc(OCC=C(Br)Br)cc1F
InChIInChI=1S/C14H15Br2F2NO3/c1-9(2)19-22-6-5-21-14-11(17)7-10(8-12(14)18)20-4-3-13(15)16/h3,7-8H,4-6H2,1-2H3
InChIKeySYZPYWZUZZFVOQ-UHFFFAOYSA-N
XLogP4.77
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.08
LogP ≤ 54.77
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-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine
CID 22963418
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963372
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine
CID 22963380
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-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]propoxy]propan-2-imine
CID 22963509
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine (CID 22963408) is N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(F)cc(OCC=C(Br)Br)cc1F.
What is the InChIKey of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine?
The InChIKey is SYZPYWZUZZFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2F2NO3/c1-9(2)19-22-6-5-21-14-11(17)7-10(8-12(14)18)20-4-3-13(15)16/h3,7-8H,4-6H2,1-2H3.
What are the key properties of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine?
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine has a molecular weight of 443.08 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).