N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine

C18H25ClFNO3 — CID 22963465

IUPACN-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
SMILESCCc1cc(OC/C=C(\F)Cl)cc(CC)c1OCCON=C(C)C
InChIInChI=1S/C18H25ClFNO3/c1-5-14-11-16(22-8-7-17(19)20)12-15(6-2)18(14)23-9-10-24-21-13(3)4/h7,11-12H,5-6,8-10H2,1-4H3/b17-7-
InChIKeyFZYGBUKURZLLAN-IDUWFGFVSA-N
MW357.85 g/mol
LogP5.03
Rot. Bonds10

About N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine

N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine (PubChem CID 22963465) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
PubChem CID22963465
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC NameN-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
SMILESCCc1cc(OC/C=C(\F)Cl)cc(CC)c1OCCON=C(C)C
InChIInChI=1S/C18H25ClFNO3/c1-5-14-11-16(22-8-7-17(19)20)12-15(6-2)18(14)23-9-10-24-21-13(3)4/h7,11-12H,5-6,8-10H2,1-4H3/b17-7-
InChIKeyFZYGBUKURZLLAN-IDUWFGFVSA-N
XLogP5.03
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.85
LogP ≤ 55.03
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-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[4-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]butoxy]propan-2-imine
CID 22963662
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
CID 22964033
N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 22963711
N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
CID 22963731
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963372
2-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]ethyl N-hydroxyethanimidate
CID 173216470
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
CID 54108396
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]butoxy]propan-2-imine
CID 22963707

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine (CID 22963465) is N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine is CCc1cc(OC/C=C(\F)Cl)cc(CC)c1OCCON=C(C)C.
What is the InChIKey of N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine?
The InChIKey is FZYGBUKURZLLAN-IDUWFGFVSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-5-14-11-16(22-8-7-17(19)20)12-15(6-2)18(14)23-9-10-24-21-13(3)4/h7,11-12H,5-6,8-10H2,1-4H3/b17-7-.
What are the key properties of N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine?
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine has a molecular weight of 357.85 g/mol, XLogP of 5.03, 10 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-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).