4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one

C8H10F3O4P — CID 164668429

IUPAC4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one
SMILESCCOP(=O)(C#CC(=O)C(F)(F)F)OCC
InChIInChI=1S/C8H10F3O4P/c1-3-14-16(13,15-4-2)6-5-7(12)8(9,10)11/h3-4H2,1-2H3
InChIKeyMGFNMSPFGSNONS-UHFFFAOYSA-N
MW258.13 g/mol
LogP2.34
Rot. Bonds4

About 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one

4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one (PubChem CID 164668429) has the molecular formula C8H10F3O4P and a molecular weight of 258.13 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one.

Molecular Properties

Compound Name4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one
PubChem CID164668429
Molecular FormulaC8H10F3O4P
Molecular Weight258.13 g/mol
Exact Mass258.03
IUPAC Name4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one
SMILESCCOP(=O)(C#CC(=O)C(F)(F)F)OCC
InChIInChI=1S/C8H10F3O4P/c1-3-14-16(13,15-4-2)6-5-7(12)8(9,10)11/h3-4H2,1-2H3
InChIKeyMGFNMSPFGSNONS-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one 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-trifluoro-2-oxopropyl)phosphonate
CID 10988630
1-Dibutoxyphosphoryl-1,1-difluoropropan-2-one
CID 12954312
(1,1-Difluoro-2-oxopropyl)phosphonic acid diethyl ester
CID 10922308
1-Dipropoxyphosphoryl-2,2,2-trifluoroethanone
CID 13179230
1-Dipropoxyphosphoryl-1,1-difluoropropan-2-one
CID 121429386
4-Dipropoxyphosphoryl-4,4-difluorobutan-2-one
CID 121429465
1-Diethoxyphosphoryl-3,3-difluorobutan-2-one
CID 151719178
1-Diethoxyphosphoryl-1,1-difluorobutan-2-one
CID 10955789
3-Diethoxyphosphoryl-1,1,1-trifluorobutan-2-one
CID 11850409
Dipropan-2-yl (trifluoroacetyl)phosphonate
CID 13204171
1-Diethoxyphosphoryl-1,1,3,3,3-pentafluoropropan-2-one
CID 15306692
1-Dimethoxyphosphoryl-1,1-difluoropropan-2-one
CID 18368927

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one?
The IUPAC name of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one (CID 164668429) is 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one.
What is the SMILES notation for 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one?
The canonical SMILES for 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one is CCOP(=O)(C#CC(=O)C(F)(F)F)OCC.
What is the InChIKey of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one?
The InChIKey is MGFNMSPFGSNONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3O4P/c1-3-14-16(13,15-4-2)6-5-7(12)8(9,10)11/h3-4H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one?
4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one has a molecular weight of 258.13 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-one is sourced from PubChem (CID 164668429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).