2-cyanoethyl fluoro hydrogen phosphate

C3H5FNO4P — CID 175605231

IUPAC2-cyanoethyl fluoro hydrogen phosphate
SMILESN#CCCOP(=O)(O)OF
InChIInChI=1S/C3H5FNO4P/c4-9-10(6,7)8-3-1-2-5/h1,3H2,(H,6,7)
InChIKeyYTBAFBAZMHYLCJ-UHFFFAOYSA-N
MW169.05 g/mol
LogP0.92
Rot. Bonds4

About 2-cyanoethyl fluoro hydrogen phosphate

2-cyanoethyl fluoro hydrogen phosphate (PubChem CID 175605231) has the molecular formula C3H5FNO4P and a molecular weight of 169.05 g/mol. Its IUPAC name is 2-cyanoethyl fluoro hydrogen phosphate.

Molecular Properties

Compound Name2-cyanoethyl fluoro hydrogen phosphate
PubChem CID175605231
Molecular FormulaC3H5FNO4P
Molecular Weight169.05 g/mol
Exact Mass168.99
IUPAC Name2-cyanoethyl fluoro hydrogen phosphate
SMILESN#CCCOP(=O)(O)OF
InChIInChI=1S/C3H5FNO4P/c4-9-10(6,7)8-3-1-2-5/h1,3H2,(H,6,7)
InChIKeyYTBAFBAZMHYLCJ-UHFFFAOYSA-N
XLogP0.92
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 fluoro hydrogen phosphate?
The IUPAC name of 2-cyanoethyl fluoro hydrogen phosphate (CID 175605231) is 2-cyanoethyl fluoro hydrogen phosphate.
What is the SMILES notation for 2-cyanoethyl fluoro hydrogen phosphate?
The canonical SMILES for 2-cyanoethyl fluoro hydrogen phosphate is N#CCCOP(=O)(O)OF.
What is the InChIKey of 2-cyanoethyl fluoro hydrogen phosphate?
The InChIKey is YTBAFBAZMHYLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FNO4P/c4-9-10(6,7)8-3-1-2-5/h1,3H2,(H,6,7).
What are the key properties of 2-cyanoethyl fluoro hydrogen phosphate?
2-cyanoethyl fluoro hydrogen phosphate has a molecular weight of 169.05 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl fluoro hydrogen phosphate is sourced from PubChem (CID 175605231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).