N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine

C17H21BrCl2FNO3 — CID 22963850

IUPACN-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
SMILESCC(C)=NOCCCCCOc1c(F)cc(OC/C=C(\Cl)Br)cc1Cl
InChIInChI=1S/C17H21BrCl2FNO3/c1-12(2)22-25-8-5-3-4-7-24-17-14(19)10-13(11-15(17)21)23-9-6-16(18)20/h6,10-11H,3-5,7-9H2,1-2H3/b16-6-
InChIKeyRNNNHEBJUBCAMW-SOFYXZRVSA-N
MW457.17 g/mol
LogP6.29
Rot. Bonds11

About N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine

N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine (PubChem CID 22963850) has the molecular formula C17H21BrCl2FNO3 and a molecular weight of 457.17 g/mol. Its IUPAC name is N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine.

Molecular Properties

Compound NameN-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
PubChem CID22963850
Molecular FormulaC17H21BrCl2FNO3
Molecular Weight457.17 g/mol
Exact Mass455.01
IUPAC NameN-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
SMILESCC(C)=NOCCCCCOc1c(F)cc(OC/C=C(\Cl)Br)cc1Cl
InChIInChI=1S/C17H21BrCl2FNO3/c1-12(2)22-25-8-5-3-4-7-24-17-14(19)10-13(11-15(17)21)23-9-6-16(18)20/h6,10-11H,3-5,7-9H2,1-2H3/b16-6-
InChIKeyRNNNHEBJUBCAMW-SOFYXZRVSA-N
XLogP6.29
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.17
LogP ≤ 56.29
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-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine
CID 59910218
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963372
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine?
The IUPAC name of N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine (CID 22963850) is N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine.
What is the SMILES notation for N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine?
The canonical SMILES for N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine is CC(C)=NOCCCCCOc1c(F)cc(OC/C=C(\Cl)Br)cc1Cl.
What is the InChIKey of N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine?
The InChIKey is RNNNHEBJUBCAMW-SOFYXZRVSA-N. The full InChI is InChI=1S/C17H21BrCl2FNO3/c1-12(2)22-25-8-5-3-4-7-24-17-14(19)10-13(11-15(17)21)23-9-6-16(18)20/h6,10-11H,3-5,7-9H2,1-2H3/b16-6-.
What are the key properties of N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine?
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine has a molecular weight of 457.17 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 22963850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).