N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine

C16H19BrClF2NO3 — CID 22963639

IUPACN-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
SMILESCC(C)=NOCCCCOc1c(Cl)cc(OCC=C(F)F)cc1Br
InChIInChI=1S/C16H19BrClF2NO3/c1-11(2)21-24-7-4-3-6-23-16-13(17)9-12(10-14(16)18)22-8-5-15(19)20/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyOKLNFRWUMVJSGI-UHFFFAOYSA-N
MW426.69 g/mol
LogP5.83
Rot. Bonds10

About N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine

N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine (PubChem CID 22963639) has the molecular formula C16H19BrClF2NO3 and a molecular weight of 426.69 g/mol. Its IUPAC name is N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
PubChem CID22963639
Molecular FormulaC16H19BrClF2NO3
Molecular Weight426.69 g/mol
Exact Mass425.02
IUPAC NameN-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
SMILESCC(C)=NOCCCCOc1c(Cl)cc(OCC=C(F)F)cc1Br
InChIInChI=1S/C16H19BrClF2NO3/c1-11(2)21-24-7-4-3-6-23-16-13(17)9-12(10-14(16)18)22-8-5-15(19)20/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyOKLNFRWUMVJSGI-UHFFFAOYSA-N
XLogP5.83
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.83
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-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
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-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
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-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
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-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine (CID 22963639) is N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine is CC(C)=NOCCCCOc1c(Cl)cc(OCC=C(F)F)cc1Br.
What is the InChIKey of N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine?
The InChIKey is OKLNFRWUMVJSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClF2NO3/c1-11(2)21-24-7-4-3-6-23-16-13(17)9-12(10-14(16)18)22-8-5-15(19)20/h5,9-10H,3-4,6-8H2,1-2H3.
What are the key properties of N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine?
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine has a molecular weight of 426.69 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).