2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one

C13H18FO4P — CID 11277666

IUPAC2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)C(C)(F)C(=O)c1ccccc1
InChIInChI=1S/C13H18FO4P/c1-4-17-19(16,18-5-2)13(3,14)12(15)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyYRIRARRNSNCNAV-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.82
Rot. Bonds7

About 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one

2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one (PubChem CID 11277666) has the molecular formula C13H18FO4P and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one
PubChem CID11277666
Molecular FormulaC13H18FO4P
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)C(C)(F)C(=O)c1ccccc1
InChIInChI=1S/C13H18FO4P/c1-4-17-19(16,18-5-2)13(3,14)12(15)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyYRIRARRNSNCNAV-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.82
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-1-phenylpropan-1-one?
The IUPAC name of 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one (CID 11277666) is 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one is CCOP(=O)(OCC)C(C)(F)C(=O)c1ccccc1.
What is the InChIKey of 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one?
The InChIKey is YRIRARRNSNCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FO4P/c1-4-17-19(16,18-5-2)13(3,14)12(15)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one?
2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one has a molecular weight of 288.25 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one is sourced from PubChem (CID 11277666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).