N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine

C14H15Cl3FNO3 — CID 22963341

IUPACN-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(Cl)cc(OC/C=C(\F)Cl)cc1Cl
InChIInChI=1S/C14H15Cl3FNO3/c1-9(2)19-22-6-5-21-14-11(15)7-10(8-12(14)16)20-4-3-13(17)18/h3,7-8H,4-6H2,1-2H3/b13-3-
InChIKeyONXYJWRRAVTRIH-DXNYSGJVSA-N
MW370.64 g/mol
LogP5.21
Rot. Bonds8

About N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine

N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine (PubChem CID 22963341) has the molecular formula C14H15Cl3FNO3 and a molecular weight of 370.64 g/mol. Its IUPAC name is N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine
PubChem CID22963341
Molecular FormulaC14H15Cl3FNO3
Molecular Weight370.64 g/mol
Exact Mass369.01
IUPAC NameN-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(Cl)cc(OC/C=C(\F)Cl)cc1Cl
InChIInChI=1S/C14H15Cl3FNO3/c1-9(2)19-22-6-5-21-14-11(15)7-10(8-12(14)16)20-4-3-13(17)18/h3,7-8H,4-6H2,1-2H3/b13-3-
InChIKeyONXYJWRRAVTRIH-DXNYSGJVSA-N
XLogP5.21
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.64
LogP ≤ 55.21
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

Ethyl 2-(2,6-dichlorophenoxy)propanimidate;hydrochloride
CID 44512722
1,3-Dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2,2-trifluoroethoxy)butoxy]benzene
CID 17881406
(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trifluoroethoxy)pentan-1-imine
CID 18430010
(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine
CID 18430246
1,3-Dichloro-5-(3,3-dichloroprop-2-enoxy)-4-fluoro-2-methoxybenzene
CID 18725399
1-Chloro-5-(3,3-dichloroprop-2-enoxy)-3-fluoro-2-methoxybenzene
CID 18725433
1,3-Dichloro-2-ethoxy-5-(trifluoromethoxy)benzene
CID 19841681
N-[4-[4-[2-(bromomethyl-lambda3-chloranylidene)ethoxy]-2-chloro-6-fluorophenoxy]butoxy]propan-2-imine
CID 22963310
N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
CID 22963334
N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
CID 22963337
N-[2-[2,6-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]ethoxy]propan-2-imine
CID 22963340
N-[2-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]ethoxy]propan-2-imine
CID 22963353

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine (CID 22963341) is N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(Cl)cc(OC/C=C(\F)Cl)cc1Cl.
What is the InChIKey of N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine?
The InChIKey is ONXYJWRRAVTRIH-DXNYSGJVSA-N. The full InChI is InChI=1S/C14H15Cl3FNO3/c1-9(2)19-22-6-5-21-14-11(15)7-10(8-12(14)16)20-4-3-13(17)18/h3,7-8H,4-6H2,1-2H3/b13-3-.
What are the key properties of N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine?
N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine has a molecular weight of 370.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).