1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one

C7H12ClF2O4P — CID 134875288

IUPAC1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one
SMILESCCOP(=O)(CC(=O)C(F)(F)Cl)OCC
InChIInChI=1S/C7H12ClF2O4P/c1-3-13-15(12,14-4-2)5-6(11)7(8,9)10/h3-5H2,1-2H3
InChIKeyDLUDYSOFTNCXMJ-UHFFFAOYSA-N
MW264.59 g/mol
LogP2.65
Rot. Bonds7

About 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one

1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one (PubChem CID 134875288) has the molecular formula C7H12ClF2O4P and a molecular weight of 264.59 g/mol. Its IUPAC name is 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one
PubChem CID134875288
Molecular FormulaC7H12ClF2O4P
Molecular Weight264.59 g/mol
Exact Mass264.01
IUPAC Name1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one
SMILESCCOP(=O)(CC(=O)C(F)(F)Cl)OCC
InChIInChI=1S/C7H12ClF2O4P/c1-3-13-15(12,14-4-2)5-6(11)7(8,9)10/h3-5H2,1-2H3
InChIKeyDLUDYSOFTNCXMJ-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one?
The IUPAC name of 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one (CID 134875288) is 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one?
The canonical SMILES for 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one is CCOP(=O)(CC(=O)C(F)(F)Cl)OCC.
What is the InChIKey of 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one?
The InChIKey is DLUDYSOFTNCXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF2O4P/c1-3-13-15(12,14-4-2)5-6(11)7(8,9)10/h3-5H2,1-2H3.
What are the key properties of 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one?
1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one has a molecular weight of 264.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-diethoxyphosphoryl-1,1-difluoropropan-2-one is sourced from PubChem (CID 134875288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).