2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile

C10H6ClF2NO2 — CID 15712919

IUPAC2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
SMILESN#CC(Cl)Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C10H6ClF2NO2/c11-7(5-14)4-6-2-1-3-8-9(6)16-10(12,13)15-8/h1-3,7H,4H2
InChIKeyLEXOLJXWKHLXDY-UHFFFAOYSA-N
MW245.61 g/mol
LogP2.68
Rot. Bonds2

About 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile

2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile (PubChem CID 15712919) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
PubChem CID15712919
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
SMILESN#CC(Cl)Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C10H6ClF2NO2/c11-7(5-14)4-6-2-1-3-8-9(6)16-10(12,13)15-8/h1-3,7H,4H2
InChIKeyLEXOLJXWKHLXDY-UHFFFAOYSA-N
XLogP2.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile?
The IUPAC name of 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile (CID 15712919) is 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile.
What is the SMILES notation for 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile?
The canonical SMILES for 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile is N#CC(Cl)Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile?
The InChIKey is LEXOLJXWKHLXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-7(5-14)4-6-2-1-3-8-9(6)16-10(12,13)15-8/h1-3,7H,4H2.
What are the key properties of 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile?
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile has a molecular weight of 245.61 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile is sourced from PubChem (CID 15712919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).