3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one

C11H19F2O4P — CID 10446578

IUPAC3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one
SMILESCCOP(=O)(OCC)C(F)(F)C1CCCC(=O)C1
InChIInChI=1S/C11H19F2O4P/c1-3-16-18(15,17-4-2)11(12,13)9-6-5-7-10(14)8-9/h9H,3-8H2,1-2H3
InChIKeyQESWTMNMTBTXPH-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.60
Rot. Bonds6

About 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one

3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one (PubChem CID 10446578) has the molecular formula C11H19F2O4P and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one
PubChem CID10446578
Molecular FormulaC11H19F2O4P
Molecular Weight284.24 g/mol
Exact Mass284.10
IUPAC Name3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one
SMILESCCOP(=O)(OCC)C(F)(F)C1CCCC(=O)C1
InChIInChI=1S/C11H19F2O4P/c1-3-16-18(15,17-4-2)11(12,13)9-6-5-7-10(14)8-9/h9H,3-8H2,1-2H3
InChIKeyQESWTMNMTBTXPH-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
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 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one?
The IUPAC name of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one (CID 10446578) is 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one.
What is the SMILES notation for 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one?
The canonical SMILES for 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one is CCOP(=O)(OCC)C(F)(F)C1CCCC(=O)C1.
What is the InChIKey of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one?
The InChIKey is QESWTMNMTBTXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2O4P/c1-3-16-18(15,17-4-2)11(12,13)9-6-5-7-10(14)8-9/h9H,3-8H2,1-2H3.
What are the key properties of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one?
3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one has a molecular weight of 284.24 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 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-one is sourced from PubChem (CID 10446578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).