N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine

C18H23Br3FNO3 — CID 22963879

IUPACN-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
SMILESCC(C)=NOCCCCCCOc1c(F)cc(OCC=C(Br)Br)cc1Br
InChIInChI=1S/C18H23Br3FNO3/c1-13(2)23-26-9-6-4-3-5-8-25-18-15(19)11-14(12-16(18)22)24-10-7-17(20)21/h7,11-12H,3-6,8-10H2,1-2H3
InChIKeyNXTSFLWMVBDBCO-UHFFFAOYSA-N
MW560.10 g/mol
LogP6.95
Rot. Bonds12

About N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine

N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine (PubChem CID 22963879) has the molecular formula C18H23Br3FNO3 and a molecular weight of 560.10 g/mol. Its IUPAC name is N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine.

Molecular Properties

Compound NameN-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
PubChem CID22963879
Molecular FormulaC18H23Br3FNO3
Molecular Weight560.10 g/mol
Exact Mass556.92
IUPAC NameN-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
SMILESCC(C)=NOCCCCCCOc1c(F)cc(OCC=C(Br)Br)cc1Br
InChIInChI=1S/C18H23Br3FNO3/c1-13(2)23-26-9-6-4-3-5-8-25-18-15(19)11-14(12-16(18)22)24-10-7-17(20)21/h7,11-12H,3-6,8-10H2,1-2H3
InChIKeyNXTSFLWMVBDBCO-UHFFFAOYSA-N
XLogP6.95
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 56.95
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'}

Analyze N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963632
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[3-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]propoxy]propan-2-imine
CID 22963509
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
CID 22964038
N-[2-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]ethoxy]propan-2-imine
CID 22963380
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine
CID 22963418
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methoxybenzene
CID 18725414

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine?
The IUPAC name of N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine (CID 22963879) is N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine.
What is the SMILES notation for N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine?
The canonical SMILES for N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine is CC(C)=NOCCCCCCOc1c(F)cc(OCC=C(Br)Br)cc1Br.
What is the InChIKey of N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine?
The InChIKey is NXTSFLWMVBDBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Br3FNO3/c1-13(2)23-26-9-6-4-3-5-8-25-18-15(19)11-14(12-16(18)22)24-10-7-17(20)21/h7,11-12H,3-6,8-10H2,1-2H3.
What are the key properties of N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine?
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine has a molecular weight of 560.10 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).