2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile

C9H5F2NO2 — CID 142770717

IUPAC2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile
SMILESN#CCc1ccc2c(c1F)OC(F)O2
InChIInChI=1S/C9H5F2NO2/c10-7-5(3-4-12)1-2-6-8(7)14-9(11)13-6/h1-2,9H,3H2
InChIKeyARWDYEFFYSSYCZ-UHFFFAOYSA-N
MW197.14 g/mol
LogP1.92
Rot. Bonds1

About 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile

2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 142770717) has the molecular formula C9H5F2NO2 and a molecular weight of 197.14 g/mol. Its IUPAC name is 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID142770717
Molecular FormulaC9H5F2NO2
Molecular Weight197.14 g/mol
Exact Mass197.03
IUPAC Name2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile
SMILESN#CCc1ccc2c(c1F)OC(F)O2
InChIInChI=1S/C9H5F2NO2/c10-7-5(3-4-12)1-2-6-8(7)14-9(11)13-6/h1-2,9H,3H2
InChIKeyARWDYEFFYSSYCZ-UHFFFAOYSA-N
XLogP1.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile (CID 142770717) is 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile is N#CCc1ccc2c(c1F)OC(F)O2.
What is the InChIKey of 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is ARWDYEFFYSSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO2/c10-7-5(3-4-12)1-2-6-8(7)14-9(11)13-6/h1-2,9H,3H2.
What are the key properties of 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile?
2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 197.14 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 142770717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).