N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine

C21H30Cl2FNO3 — CID 22963959

IUPACN-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine
SMILESCCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCCCON=C(C)C
InChIInChI=1S/C21H30Cl2FNO3/c1-4-9-17-14-18(26-13-10-20(22)23)15-19(24)21(17)27-11-7-5-6-8-12-28-25-16(2)3/h10,14-15H,4-9,11-13H2,1-3H3
InChIKeyCSZUYNOJLKIPBT-UHFFFAOYSA-N
MW434.38 g/mol
LogP6.83
Rot. Bonds14

About N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine

N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine (PubChem CID 22963959) has the molecular formula C21H30Cl2FNO3 and a molecular weight of 434.38 g/mol. Its IUPAC name is N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine.

Molecular Properties

Compound NameN-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine
PubChem CID22963959
Molecular FormulaC21H30Cl2FNO3
Molecular Weight434.38 g/mol
Exact Mass433.16
IUPAC NameN-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine
SMILESCCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCCCON=C(C)C
InChIInChI=1S/C21H30Cl2FNO3/c1-4-9-17-14-18(26-13-10-20(22)23)15-19(24)21(17)27-11-7-5-6-8-12-28-25-16(2)3/h10,14-15H,4-9,11-13H2,1-3H3
InChIKeyCSZUYNOJLKIPBT-UHFFFAOYSA-N
XLogP6.83
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 56.83
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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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine?
The IUPAC name of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine (CID 22963959) is N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine.
What is the SMILES notation for N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine?
The canonical SMILES for N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine is CCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCCCON=C(C)C.
What is the InChIKey of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine?
The InChIKey is CSZUYNOJLKIPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2FNO3/c1-4-9-17-14-18(26-13-10-20(22)23)15-19(24)21(17)27-11-7-5-6-8-12-28-25-16(2)3/h10,14-15H,4-9,11-13H2,1-3H3.
What are the key properties of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine?
N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine has a molecular weight of 434.38 g/mol, XLogP of 6.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).