2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile

C12H15FNO3P — CID 15446190

IUPAC2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
SMILESCCOP(=O)(OCC)C(F)(C#N)c1ccccc1
InChIInChI=1S/C12H15FNO3P/c1-3-16-18(15,17-4-2)12(13,10-14)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKeyQKPUFBBWZHBBAN-UHFFFAOYSA-N
MW271.23 g/mol
LogP3.60
Rot. Bonds6

About 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile

2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile (PubChem CID 15446190) has the molecular formula C12H15FNO3P and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
PubChem CID15446190
Molecular FormulaC12H15FNO3P
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
SMILESCCOP(=O)(OCC)C(F)(C#N)c1ccccc1
InChIInChI=1S/C12H15FNO3P/c1-3-16-18(15,17-4-2)12(13,10-14)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKeyQKPUFBBWZHBBAN-UHFFFAOYSA-N
XLogP3.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile?
The IUPAC name of 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile (CID 15446190) is 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile.
What is the SMILES notation for 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile?
The canonical SMILES for 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile is CCOP(=O)(OCC)C(F)(C#N)c1ccccc1.
What is the InChIKey of 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile?
The InChIKey is QKPUFBBWZHBBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FNO3P/c1-3-16-18(15,17-4-2)12(13,10-14)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile?
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile has a molecular weight of 271.23 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile is sourced from PubChem (CID 15446190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).