N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide

C9H8F2N2O2 — CID 63173293

IUPACN'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide
SMILESC/C(N)=N\c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H8F2N2O2/c1-5(12)13-6-2-3-7-8(4-6)15-9(10,11)14-7/h2-4H,1H3,(H2,12,13)
InChIKeyKKJDFTIIGQCHEJ-UHFFFAOYSA-N
MW214.17 g/mol
LogP2.02
Rot. Bonds1

About N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide

N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide (PubChem CID 63173293) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide.

Molecular Properties

Compound NameN'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide
PubChem CID63173293
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC NameN'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide
SMILESC/C(N)=N\c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H8F2N2O2/c1-5(12)13-6-2-3-7-8(4-6)15-9(10,11)14-7/h2-4H,1H3,(H2,12,13)
InChIKeyKKJDFTIIGQCHEJ-UHFFFAOYSA-N
XLogP2.02
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide?
The IUPAC name of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide (CID 63173293) is N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide.
What is the SMILES notation for N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide?
The canonical SMILES for N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide is C/C(N)=N\c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide?
The InChIKey is KKJDFTIIGQCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-5(12)13-6-2-3-7-8(4-6)15-9(10,11)14-7/h2-4H,1H3,(H2,12,13).
What are the key properties of N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide?
N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide has a molecular weight of 214.17 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanimidamide is sourced from PubChem (CID 63173293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).