2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole

C17H11F4NO4 — CID 91066523

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole
SMILESCc1ccc2c(c1)OC(F)(F)O2.N#CCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H5F2NO2.C8H6F2O2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9;1-5-2-3-6-7(4-5)12-8(9,10)11-6/h1-2,5H,3H2;2-4H,1H3
InChIKeyOEPUXGXKFJDWBK-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.39
Rot. Bonds1

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole

2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole (PubChem CID 91066523) has the molecular formula C17H11F4NO4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole
PubChem CID91066523
Molecular FormulaC17H11F4NO4
Molecular Weight369.27 g/mol
Exact Mass369.06
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole
SMILESCc1ccc2c(c1)OC(F)(F)O2.N#CCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H5F2NO2.C8H6F2O2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9;1-5-2-3-6-7(4-5)12-8(9,10)11-6/h1-2,5H,3H2;2-4H,1H3
InChIKeyOEPUXGXKFJDWBK-UHFFFAOYSA-N
XLogP4.39
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole (CID 91066523) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole is Cc1ccc2c(c1)OC(F)(F)O2.N#CCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole?
The InChIKey is OEPUXGXKFJDWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2.C8H6F2O2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9;1-5-2-3-6-7(4-5)12-8(9,10)11-6/h1-2,5H,3H2;2-4H,1H3.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole has a molecular weight of 369.27 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole is sourced from PubChem (CID 91066523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).