2-(2,2-difluoroethoxy)acetonitrile

C4H5F2NO — CID 82006298

IUPAC2-(2,2-difluoroethoxy)acetonitrile
SMILESN#CCOCC(F)F
InChIInChI=1S/C4H5F2NO/c5-4(6)3-8-2-1-7/h4H,2-3H2
InChIKeySTZRUWAAFRDPLF-UHFFFAOYSA-N
MW121.09 g/mol
LogP0.79
Rot. Bonds3

About 2-(2,2-difluoroethoxy)acetonitrile

2-(2,2-difluoroethoxy)acetonitrile (PubChem CID 82006298) has the molecular formula C4H5F2NO and a molecular weight of 121.09 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)acetonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)acetonitrile
PubChem CID82006298
Molecular FormulaC4H5F2NO
Molecular Weight121.09 g/mol
Exact Mass121.03
IUPAC Name2-(2,2-difluoroethoxy)acetonitrile
SMILESN#CCOCC(F)F
InChIInChI=1S/C4H5F2NO/c5-4(6)3-8-2-1-7/h4H,2-3H2
InChIKeySTZRUWAAFRDPLF-UHFFFAOYSA-N
XLogP0.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)acetonitrile?
The IUPAC name of 2-(2,2-difluoroethoxy)acetonitrile (CID 82006298) is 2-(2,2-difluoroethoxy)acetonitrile.
What is the SMILES notation for 2-(2,2-difluoroethoxy)acetonitrile?
The canonical SMILES for 2-(2,2-difluoroethoxy)acetonitrile is N#CCOCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)acetonitrile?
The InChIKey is STZRUWAAFRDPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO/c5-4(6)3-8-2-1-7/h4H,2-3H2.
What are the key properties of 2-(2,2-difluoroethoxy)acetonitrile?
2-(2,2-difluoroethoxy)acetonitrile has a molecular weight of 121.09 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)acetonitrile is sourced from PubChem (CID 82006298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).