2,2-difluoro-1,3-benzodioxole-5-carbonitrile

C8H3F2NO2 — CID 2736962

IUPAC2,2-difluoro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H3F2NO2/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3H
InChIKeyVMJNTFXCTXAXTC-UHFFFAOYSA-N
MW183.11 g/mol
LogP1.88
Rot. Bonds

About 2,2-difluoro-1,3-benzodioxole-5-carbonitrile

2,2-difluoro-1,3-benzodioxole-5-carbonitrile (PubChem CID 2736962) has the molecular formula C8H3F2NO2 and a molecular weight of 183.11 g/mol. Its IUPAC name is 2,2-difluoro-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name2,2-difluoro-1,3-benzodioxole-5-carbonitrile
PubChem CID2736962
Molecular FormulaC8H3F2NO2
Molecular Weight183.11 g/mol
Exact Mass183.01
IUPAC Name2,2-difluoro-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H3F2NO2/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3H
InChIKeyVMJNTFXCTXAXTC-UHFFFAOYSA-N
XLogP1.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-1,3-benzodioxole-5-carbonitrile 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-difluoro-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 2,2-difluoro-1,3-benzodioxole-5-carbonitrile (CID 2736962) is 2,2-difluoro-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 2,2-difluoro-1,3-benzodioxole-5-carbonitrile is N#Cc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
The InChIKey is VMJNTFXCTXAXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F2NO2/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3H.
What are the key properties of 2,2-difluoro-1,3-benzodioxole-5-carbonitrile?
2,2-difluoro-1,3-benzodioxole-5-carbonitrile has a molecular weight of 183.11 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 2736962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).