3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene

C11H19F2O3P — CID 162536369

IUPAC3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene
SMILESCCOP(=O)(OCC)C(F)(F)C1C=CCCC1
InChIInChI=1S/C11H19F2O3P/c1-3-15-17(14,16-4-2)11(12,13)10-8-6-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3
InChIKeyXVUNOLDDMAMVTN-UHFFFAOYSA-N
MW268.24 g/mol
LogP4.20
Rot. Bonds6

About 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene

3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene (PubChem CID 162536369) has the molecular formula C11H19F2O3P and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene.

Molecular Properties

Compound Name3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene
PubChem CID162536369
Molecular FormulaC11H19F2O3P
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene
SMILESCCOP(=O)(OCC)C(F)(F)C1C=CCCC1
InChIInChI=1S/C11H19F2O3P/c1-3-15-17(14,16-4-2)11(12,13)10-8-6-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3
InChIKeyXVUNOLDDMAMVTN-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene?
The IUPAC name of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene (CID 162536369) is 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene.
What is the SMILES notation for 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene?
The canonical SMILES for 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene is CCOP(=O)(OCC)C(F)(F)C1C=CCCC1.
What is the InChIKey of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene?
The InChIKey is XVUNOLDDMAMVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2O3P/c1-3-15-17(14,16-4-2)11(12,13)10-8-6-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3.
What are the key properties of 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene?
3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene has a molecular weight of 268.24 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphoryl(difluoro)methyl]cyclohexene is sourced from PubChem (CID 162536369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).