1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne

C8H10F5O3P — CID 12045240

IUPAC1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne
SMILESCCOP(=O)(C#CC(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C8H10F5O3P/c1-3-15-17(14,16-4-2)6-5-7(9,10)8(11,12)13/h3-4H2,1-2H3
InChIKeyKOOKYSDNUVLCIV-UHFFFAOYSA-N
MW280.13 g/mol
LogP3.41
Rot. Bonds4

About 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne

1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne (PubChem CID 12045240) has the molecular formula C8H10F5O3P and a molecular weight of 280.13 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne
PubChem CID12045240
Molecular FormulaC8H10F5O3P
Molecular Weight280.13 g/mol
Exact Mass280.03
IUPAC Name1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne
SMILESCCOP(=O)(C#CC(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C8H10F5O3P/c1-3-15-17(14,16-4-2)6-5-7(9,10)8(11,12)13/h3-4H2,1-2H3
InChIKeyKOOKYSDNUVLCIV-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne with MolForge

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

Launch Full Analysis

Related Compounds

Diethyl (3,3,3-trifluoroprop-1-yn-1-yl)phosphonate
CID 11009757
1-Diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
CID 12045242
Diisopropyl-3,3,3-trifluoroprop-1-ynylphosphonate
CID 86173521
1-Di(propan-2-yloxy)phosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
CID 134922874
3-Diethoxyphosphoryl-3,3-difluoroprop-1-yne
CID 10488710
4-Diethoxyphosphoryl-4-fluorohex-2-yne
CID 10776164
2-Diethoxyphosphoryl-2-fluorohex-3-yne
CID 10776165
1,1,2,2-Tetrafluoro-3-[methyl(2,2,3,3-tetrafluoropropoxy)phosphoryl]oxypropane
CID 12571361
Diethyl (nonafluorobutyl)phosphonate
CID 12731015
2-Diethoxyphosphoryl-1,1,1,2,3,3,3-heptafluoropropane
CID 12731016
3-[Ethyl(2,2,3,3-tetrafluoropropoxy)phosphoryl]oxy-1,1,2,2-tetrafluoropropane
CID 13134373
Diethyl (1,1,2,3,3,3-hexafluoropropyl)phosphonate
CID 23236390

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne?
The IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne (CID 12045240) is 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne.
What is the SMILES notation for 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne?
The canonical SMILES for 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne is CCOP(=O)(C#CC(F)(F)C(F)(F)F)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne?
The InChIKey is KOOKYSDNUVLCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5O3P/c1-3-15-17(14,16-4-2)6-5-7(9,10)8(11,12)13/h3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne?
1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne has a molecular weight of 280.13 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobut-1-yne is sourced from PubChem (CID 12045240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).