N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine

C16H20BrClFNO3 — CID 22963599

IUPACN-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
SMILESCC(C)=NOCCCOc1c(C)cc(OC/C=C(\F)Br)cc1Cl
InChIInChI=1S/C16H20BrClFNO3/c1-11(2)20-23-7-4-6-22-16-12(3)9-13(10-14(16)18)21-8-5-15(17)19/h5,9-10H,4,6-8H2,1-3H3/b15-5-
InChIKeyHNQXHTNILOOVJZ-WCSRMQSCSA-N
MW408.70 g/mol
LogP5.41
Rot. Bonds9

About N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine

N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine (PubChem CID 22963599) has the molecular formula C16H20BrClFNO3 and a molecular weight of 408.70 g/mol. Its IUPAC name is N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
PubChem CID22963599
Molecular FormulaC16H20BrClFNO3
Molecular Weight408.70 g/mol
Exact Mass407.03
IUPAC NameN-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
SMILESCC(C)=NOCCCOc1c(C)cc(OC/C=C(\F)Br)cc1Cl
InChIInChI=1S/C16H20BrClFNO3/c1-11(2)20-23-7-4-6-22-16-12(3)9-13(10-14(16)18)21-8-5-15(17)19/h5,9-10H,4,6-8H2,1-3H3/b15-5-
InChIKeyHNQXHTNILOOVJZ-WCSRMQSCSA-N
XLogP5.41
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 55.41
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-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine
CID 59910218
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine (CID 22963599) is N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine is CC(C)=NOCCCOc1c(C)cc(OC/C=C(\F)Br)cc1Cl.
What is the InChIKey of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine?
The InChIKey is HNQXHTNILOOVJZ-WCSRMQSCSA-N. The full InChI is InChI=1S/C16H20BrClFNO3/c1-11(2)20-23-7-4-6-22-16-12(3)9-13(10-14(16)18)21-8-5-15(17)19/h5,9-10H,4,6-8H2,1-3H3/b15-5-.
What are the key properties of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine?
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine has a molecular weight of 408.70 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 22963599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).