N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine

C14H15ClF3NO3 — CID 22963372

IUPACN-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(F)cc(OCC=C(F)F)cc1Cl
InChIInChI=1S/C14H15ClF3NO3/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
InChIKeyNGCRIXADJAJYOU-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.43
Rot. Bonds8

About N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine

N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine (PubChem CID 22963372) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
PubChem CID22963372
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC NameN-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
SMILESCC(C)=NOCCOc1c(F)cc(OCC=C(F)F)cc1Cl
InChIInChI=1S/C14H15ClF3NO3/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
InChIKeyNGCRIXADJAJYOU-UHFFFAOYSA-N
XLogP4.43
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.43
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-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
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-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
CID 22963599
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine
CID 22963418
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963465

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine (CID 22963372) is N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(F)cc(OCC=C(F)F)cc1Cl.
What is the InChIKey of N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine?
The InChIKey is NGCRIXADJAJYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/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.
What are the key properties of N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine?
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine has a molecular weight of 337.73 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).