1-diethoxyphosphoryl-1-fluorobutan-2-one

C8H16FO4P — CID 14169140

IUPAC1-diethoxyphosphoryl-1-fluorobutan-2-one
SMILESCCOP(=O)(OCC)C(F)C(=O)CC
InChIInChI=1S/C8H16FO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3
InChIKeyRTWVVNASTFBAFJ-UHFFFAOYSA-N
MW226.18 g/mol
LogP2.53
Rot. Bonds7

About 1-diethoxyphosphoryl-1-fluorobutan-2-one

1-diethoxyphosphoryl-1-fluorobutan-2-one (PubChem CID 14169140) has the molecular formula C8H16FO4P and a molecular weight of 226.18 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-fluorobutan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-fluorobutan-2-one
PubChem CID14169140
Molecular FormulaC8H16FO4P
Molecular Weight226.18 g/mol
Exact Mass226.08
IUPAC Name1-diethoxyphosphoryl-1-fluorobutan-2-one
SMILESCCOP(=O)(OCC)C(F)C(=O)CC
InChIInChI=1S/C8H16FO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3
InChIKeyRTWVVNASTFBAFJ-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 52.53
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 1-diethoxyphosphoryl-1-fluorobutan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-1-fluorobutan-2-one (CID 14169140) is 1-diethoxyphosphoryl-1-fluorobutan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-1-fluorobutan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-1-fluorobutan-2-one is CCOP(=O)(OCC)C(F)C(=O)CC.
What is the InChIKey of 1-diethoxyphosphoryl-1-fluorobutan-2-one?
The InChIKey is RTWVVNASTFBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1-fluorobutan-2-one?
1-diethoxyphosphoryl-1-fluorobutan-2-one has a molecular weight of 226.18 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-fluorobutan-2-one is sourced from PubChem (CID 14169140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).