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

C18H24Cl2FNO3 — CID 22963701

IUPACN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCON=C(C)C
InChIInChI=1S/C18H24Cl2FNO3/c1-4-14-11-15(23-10-7-17(19)20)12-16(21)18(14)24-8-5-6-9-25-22-13(2)3/h7,11-12H,4-6,8-10H2,1-3H3
InChIKeyRVNMQOWFKZZYNJ-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.66
Rot. Bonds11

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

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine (PubChem CID 22963701) has the molecular formula C18H24Cl2FNO3 and a molecular weight of 392.30 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine
PubChem CID22963701
Molecular FormulaC18H24Cl2FNO3
Molecular Weight392.30 g/mol
Exact Mass391.11
IUPAC NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCON=C(C)C
InChIInChI=1S/C18H24Cl2FNO3/c1-4-14-11-15(23-10-7-17(19)20)12-16(21)18(14)24-8-5-6-9-25-22-13(2)3/h7,11-12H,4-6,8-10H2,1-3H3
InChIKeyRVNMQOWFKZZYNJ-UHFFFAOYSA-N
XLogP5.66
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.66
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-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine (CID 22963701) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine is CCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCON=C(C)C.
What is the InChIKey of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine?
The InChIKey is RVNMQOWFKZZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2FNO3/c1-4-14-11-15(23-10-7-17(19)20)12-16(21)18(14)24-8-5-6-9-25-22-13(2)3/h7,11-12H,4-6,8-10H2,1-3H3.
What are the key properties of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine?
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine has a molecular weight of 392.30 g/mol, XLogP of 5.66, 11 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-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).