3-difluorophosphoryloxypropanenitrile

C3H4F2NO2P — CID 171785506

IUPAC3-difluorophosphoryloxypropanenitrile
SMILESN#CCCOP(=O)(F)F
InChIInChI=1S/C3H4F2NO2P/c4-9(5,7)8-3-1-2-6/h1,3H2
InChIKeyFFQZYZKVTMAMTE-UHFFFAOYSA-N
MW155.04 g/mol
LogP1.96
Rot. Bonds3

About 3-difluorophosphoryloxypropanenitrile

3-difluorophosphoryloxypropanenitrile (PubChem CID 171785506) has the molecular formula C3H4F2NO2P and a molecular weight of 155.04 g/mol. Its IUPAC name is 3-difluorophosphoryloxypropanenitrile.

Molecular Properties

Compound Name3-difluorophosphoryloxypropanenitrile
PubChem CID171785506
Molecular FormulaC3H4F2NO2P
Molecular Weight155.04 g/mol
Exact Mass154.99
IUPAC Name3-difluorophosphoryloxypropanenitrile
SMILESN#CCCOP(=O)(F)F
InChIInChI=1S/C3H4F2NO2P/c4-9(5,7)8-3-1-2-6/h1,3H2
InChIKeyFFQZYZKVTMAMTE-UHFFFAOYSA-N
XLogP1.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.04
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-difluorophosphoryloxypropanenitrile?
The IUPAC name of 3-difluorophosphoryloxypropanenitrile (CID 171785506) is 3-difluorophosphoryloxypropanenitrile.
What is the SMILES notation for 3-difluorophosphoryloxypropanenitrile?
The canonical SMILES for 3-difluorophosphoryloxypropanenitrile is N#CCCOP(=O)(F)F.
What is the InChIKey of 3-difluorophosphoryloxypropanenitrile?
The InChIKey is FFQZYZKVTMAMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2NO2P/c4-9(5,7)8-3-1-2-6/h1,3H2.
What are the key properties of 3-difluorophosphoryloxypropanenitrile?
3-difluorophosphoryloxypropanenitrile has a molecular weight of 155.04 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-difluorophosphoryloxypropanenitrile is sourced from PubChem (CID 171785506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).