3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene

C11H19F2O3P — CID 162536384

IUPAC3-diethoxyphosphoryl-1-(difluoromethyl)cyclohexene
SMILESCCOP(=O)(C1CCCC(=C1)C(F)F)OCC
InChIInChI=1S/C11H19F2O3P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h8,10-11H,3-7H2,1-2H3
InChIKeyDRRADGSTNBJRFX-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.80
Rot. Bonds6

About 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene

3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene (PubChem CID 162536384) has the molecular formula C11H19F2O3P and a molecular weight of 268.24 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-(difluoromethyl)cyclohexene.

Molecular Properties

Compound Name3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene
PubChem CID162536384
Molecular FormulaC11H19F2O3P
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name3-diethoxyphosphoryl-1-(difluoromethyl)cyclohexene
SMILESCCOP(=O)(C1CCCC(=C1)C(F)F)OCC
InChIInChI=1S/C11H19F2O3P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h8,10-11H,3-7H2,1-2H3
InChIKeyDRRADGSTNBJRFX-UHFFFAOYSA-N
XLogP1.80
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-(difluoromethyl)cyclohexene?
The IUPAC name of 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene (CID 162536384) is 3-diethoxyphosphoryl-1-(difluoromethyl)cyclohexene.
What is the SMILES notation for 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene?
The canonical SMILES for 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene is CCOP(=O)(C1CCCC(=C1)C(F)F)OCC.
What is the InChIKey of 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene?
The InChIKey is DRRADGSTNBJRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2O3P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene?
3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene has a molecular weight of 268.24 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene is sourced from PubChem (CID 162536384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).