1-diethoxyphosphoryl-1-fluorooct-2-yne

C12H22FO3P — CID 10849184

IUPAC1-diethoxyphosphoryl-1-fluorooct-2-yne
SMILESCCCCCC#CC(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H22FO3P/c1-4-7-8-9-10-11-12(13)17(14,15-5-2)16-6-3/h12H,4-9H2,1-3H3
InChIKeyDBGZQDDLGFCLET-UHFFFAOYSA-N
MW264.28 g/mol
LogP4.13
Rot. Bonds8

About 1-diethoxyphosphoryl-1-fluorooct-2-yne

1-diethoxyphosphoryl-1-fluorooct-2-yne (PubChem CID 10849184) has the molecular formula C12H22FO3P and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-fluorooct-2-yne.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-fluorooct-2-yne
PubChem CID10849184
Molecular FormulaC12H22FO3P
Molecular Weight264.28 g/mol
Exact Mass264.13
IUPAC Name1-diethoxyphosphoryl-1-fluorooct-2-yne
SMILESCCCCCC#CC(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H22FO3P/c1-4-7-8-9-10-11-12(13)17(14,15-5-2)16-6-3/h12H,4-9H2,1-3H3
InChIKeyDBGZQDDLGFCLET-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1-fluorooct-2-yne?
The IUPAC name of 1-diethoxyphosphoryl-1-fluorooct-2-yne (CID 10849184) is 1-diethoxyphosphoryl-1-fluorooct-2-yne.
What is the SMILES notation for 1-diethoxyphosphoryl-1-fluorooct-2-yne?
The canonical SMILES for 1-diethoxyphosphoryl-1-fluorooct-2-yne is CCCCCC#CC(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1-fluorooct-2-yne?
The InChIKey is DBGZQDDLGFCLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FO3P/c1-4-7-8-9-10-11-12(13)17(14,15-5-2)16-6-3/h12H,4-9H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1-fluorooct-2-yne?
1-diethoxyphosphoryl-1-fluorooct-2-yne has a molecular weight of 264.28 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-fluorooct-2-yne is sourced from PubChem (CID 10849184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).