N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine

C16H20Cl2FNO3 — CID 22963436

IUPACN-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCON=C(C)C
InChIInChI=1S/C16H20Cl2FNO3/c1-4-12-9-13(21-6-5-15(17)18)10-14(19)16(12)22-7-8-23-20-11(2)3/h5,9-10H,4,6-8H2,1-3H3
InChIKeyJKFYQOMQVSKLPS-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.88
Rot. Bonds9

About N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine

N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine (PubChem CID 22963436) has the molecular formula C16H20Cl2FNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine
PubChem CID22963436
Molecular FormulaC16H20Cl2FNO3
Molecular Weight364.24 g/mol
Exact Mass363.08
IUPAC NameN-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCON=C(C)C
InChIInChI=1S/C16H20Cl2FNO3/c1-4-12-9-13(21-6-5-15(17)18)10-14(19)16(12)22-7-8-23-20-11(2)3/h5,9-10H,4,6-8H2,1-3H3
InChIKeyJKFYQOMQVSKLPS-UHFFFAOYSA-N
XLogP4.88
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.88
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-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine (CID 22963436) is N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine is CCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCON=C(C)C.
What is the InChIKey of N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine?
The InChIKey is JKFYQOMQVSKLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2FNO3/c1-4-12-9-13(21-6-5-15(17)18)10-14(19)16(12)22-7-8-23-20-11(2)3/h5,9-10H,4,6-8H2,1-3H3.
What are the key properties of N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine?
N-[2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine has a molecular weight of 364.24 g/mol, XLogP of 4.88, 9 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-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).