N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine

C13H13F2NO2 — CID 123795631

IUPACN-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine
SMILESC/C=N/C(=CCC)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO2/c1-3-5-10(16-4-2)9-6-7-11-12(8-9)18-13(14,15)17-11/h4-8H,3H2,1-2H3/b10-5?,16-4+
InChIKeyJMGBIIQDJSLKAZ-CGBNTWBZSA-N
MW253.25 g/mol
LogP3.85
Rot. Bonds3

About N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine

N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine (PubChem CID 123795631) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine
PubChem CID123795631
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC NameN-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine
SMILESC/C=N/C(=CCC)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO2/c1-3-5-10(16-4-2)9-6-7-11-12(8-9)18-13(14,15)17-11/h4-8H,3H2,1-2H3/b10-5?,16-4+
InChIKeyJMGBIIQDJSLKAZ-CGBNTWBZSA-N
XLogP3.85
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine?
The IUPAC name of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine (CID 123795631) is N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine.
What is the SMILES notation for N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine?
The canonical SMILES for N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine is C/C=N/C(=CCC)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine?
The InChIKey is JMGBIIQDJSLKAZ-CGBNTWBZSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-5-10(16-4-2)9-6-7-11-12(8-9)18-13(14,15)17-11/h4-8H,3H2,1-2H3/b10-5?,16-4+.
What are the key properties of N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine?
N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine has a molecular weight of 253.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-1-enyl]ethanimine is sourced from PubChem (CID 123795631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).