1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene

C9H11F8O3P — CID 139264096

IUPAC1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)C(=CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F8O3P/c1-3-19-21(18,20-4-2)9(16,17)6(8(13,14)15)5-7(10,11)12/h5H,3-4H2,1-2H3
InChIKeyYFDQBBHFNMMEPI-UHFFFAOYSA-N
MW350.14 g/mol
LogP4.90
Rot. Bonds6

About 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene

1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene (PubChem CID 139264096) has the molecular formula C9H11F8O3P and a molecular weight of 350.14 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
PubChem CID139264096
Molecular FormulaC9H11F8O3P
Molecular Weight350.14 g/mol
Exact Mass350.03
IUPAC Name1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)C(=CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F8O3P/c1-3-19-21(18,20-4-2)9(16,17)6(8(13,14)15)5-7(10,11)12/h5H,3-4H2,1-2H3
InChIKeyYFDQBBHFNMMEPI-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Diethoxyphosphoryl-1,1,4,4-tetrafluorobut-1-ene
CID 14268063
Diethyl perfluoroisobutenylphosphonate
CID 129801668
Copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 139264095
(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
CID 139264097
(1,1-Difluoro-4-methylpenta-2,3-dienyl)-ethoxyphosphinic acid
CID 76764487
2-Diethoxyphosphoryl-1,1,1-trifluoro-4-methylpenta-2,3-diene
CID 102260717
3-[3,3-Difluoroprop-2-enoxy(methyl)phosphoryl]oxy-1,1-difluoroprop-1-ene
CID 87155370
(E)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]but-2-ene
CID 87699622
1-Diethoxyphosphoryl-1,1-difluoro-4-methylpenta-2,3-diene
CID 101098290
2-(Diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylbut-2-ene
CID 10265338
(E)-4-diethoxyphosphoryl-1,1,1-trifluoro-2-methylbut-2-ene
CID 11821329
Diethyl (1,1-difluorobuta-2,3-dien-1-yl)phosphonate
CID 14268064

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
The IUPAC name of 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene (CID 139264096) is 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
The canonical SMILES for 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene is CCOP(=O)(OCC)C(F)(F)C(=CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
The InChIKey is YFDQBBHFNMMEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F8O3P/c1-3-19-21(18,20-4-2)9(16,17)6(8(13,14)15)5-7(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene has a molecular weight of 350.14 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene is sourced from PubChem (CID 139264096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).