2-cyanoethyl difluoro phosphate

C3H4F2NO4P — CID 175605221

IUPAC2-cyanoethyl difluoro phosphate
SMILESN#CCCOP(=O)(OF)OF
InChIInChI=1S/C3H4F2NO4P/c4-9-11(7,10-5)8-3-1-2-6/h1,3H2
InChIKeyPBAFENRIBNGWLJ-UHFFFAOYSA-N
MW187.04 g/mol
LogP1.83
Rot. Bonds5

About 2-cyanoethyl difluoro phosphate

2-cyanoethyl difluoro phosphate (PubChem CID 175605221) has the molecular formula C3H4F2NO4P and a molecular weight of 187.04 g/mol. Its IUPAC name is 2-cyanoethyl difluoro phosphate.

Molecular Properties

Compound Name2-cyanoethyl difluoro phosphate
PubChem CID175605221
Molecular FormulaC3H4F2NO4P
Molecular Weight187.04 g/mol
Exact Mass186.98
IUPAC Name2-cyanoethyl difluoro phosphate
SMILESN#CCCOP(=O)(OF)OF
InChIInChI=1S/C3H4F2NO4P/c4-9-11(7,10-5)8-3-1-2-6/h1,3H2
InChIKeyPBAFENRIBNGWLJ-UHFFFAOYSA-N
XLogP1.83
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.04
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-cyanoethyl difluoro phosphate?
The IUPAC name of 2-cyanoethyl difluoro phosphate (CID 175605221) is 2-cyanoethyl difluoro phosphate.
What is the SMILES notation for 2-cyanoethyl difluoro phosphate?
The canonical SMILES for 2-cyanoethyl difluoro phosphate is N#CCCOP(=O)(OF)OF.
What is the InChIKey of 2-cyanoethyl difluoro phosphate?
The InChIKey is PBAFENRIBNGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2NO4P/c4-9-11(7,10-5)8-3-1-2-6/h1,3H2.
What are the key properties of 2-cyanoethyl difluoro phosphate?
2-cyanoethyl difluoro phosphate has a molecular weight of 187.04 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl difluoro phosphate is sourced from PubChem (CID 175605221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).