2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile

C11H9F2NO2 — CID 116989005

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2NO2/c1-10(2,6-14)7-3-4-8-9(5-7)16-11(12,13)15-8/h3-5H,1-2H3
InChIKeyDGLUVBIZSNKXPV-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.81
Rot. Bonds1

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile (PubChem CID 116989005) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile
PubChem CID116989005
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2NO2/c1-10(2,6-14)7-3-4-8-9(5-7)16-11(12,13)15-8/h3-5H,1-2H3
InChIKeyDGLUVBIZSNKXPV-UHFFFAOYSA-N
XLogP2.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

Safrole
CID 5144
Dihydrosafrole
CID 7197
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
CID 89396
3,4-Dimethoxybenzeneacetonitrile
CID 66727
Benzo-1,3-dioxole-5-carbonitrile
CID 78136
2-(1,3-Benzodioxol-5-ylmethylene)propanedinitrile
CID 18091
3-(3,4-Dimethoxyphenyl)propanenitrile
CID 319932
3,4-(Methylenedioxy)phenylacetonitrile
CID 78178
3,4-Methylenedioxy-alpha-(para-tolyl)-cinnamonitrile
CID 304949
(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole
CID 138690894
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 127053249
2-(3,4-Dimethoxyphenyl)-4-(1,3)-dioxolan-2-yl-butyronitrile
CID 42601240

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile (CID 116989005) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile?
The InChIKey is DGLUVBIZSNKXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-10(2,6-14)7-3-4-8-9(5-7)16-11(12,13)15-8/h3-5H,1-2H3.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile has a molecular weight of 225.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanenitrile is sourced from PubChem (CID 116989005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).