1-diethoxyphosphoryl-1,1-difluorohept-2-yne

C11H19F2O3P — CID 11737242

IUPAC1-diethoxyphosphoryl-1,1-difluorohept-2-yne
SMILESCCCCC#CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H19F2O3P/c1-4-7-8-9-10-11(12,13)17(14,15-5-2)16-6-3/h4-8H2,1-3H3
InChIKeyAXYOLLOUFALHJW-UHFFFAOYSA-N
MW268.24 g/mol
LogP4.04
Rot. Bonds7

About 1-diethoxyphosphoryl-1,1-difluorohept-2-yne

1-diethoxyphosphoryl-1,1-difluorohept-2-yne (PubChem CID 11737242) has the molecular formula C11H19F2O3P and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluorohept-2-yne.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluorohept-2-yne
PubChem CID11737242
Molecular FormulaC11H19F2O3P
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name1-diethoxyphosphoryl-1,1-difluorohept-2-yne
SMILESCCCCC#CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H19F2O3P/c1-4-7-8-9-10-11(12,13)17(14,15-5-2)16-6-3/h4-8H2,1-3H3
InChIKeyAXYOLLOUFALHJW-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-1,1-difluorohept-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,1-difluorohept-2-yne?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluorohept-2-yne (CID 11737242) is 1-diethoxyphosphoryl-1,1-difluorohept-2-yne.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluorohept-2-yne?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluorohept-2-yne is CCCCC#CC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluorohept-2-yne?
The InChIKey is AXYOLLOUFALHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2O3P/c1-4-7-8-9-10-11(12,13)17(14,15-5-2)16-6-3/h4-8H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluorohept-2-yne?
1-diethoxyphosphoryl-1,1-difluorohept-2-yne has a molecular weight of 268.24 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,1-difluorohept-2-yne is sourced from PubChem (CID 11737242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).