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

C9H10CuF8O3P — CID 139264095

IUPACcopper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)/C(=[C-]/C(F)(F)F)C(F)(F)F.[Cu+]
InChIInChI=1S/C9H10F8O3P.Cu/c1-3-19-21(18,20-4-2)9(16,17)6(8(13,14)15)5-7(10,11)12;/h3-4H2,1-2H3;/q-1;+1
InChIKeySQECIZXLXHFNBM-UHFFFAOYSA-N
MW412.68 g/mol
LogP4.70
Rot. Bonds6

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

copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene (PubChem CID 139264095) has the molecular formula C9H10CuF8O3P and a molecular weight of 412.68 g/mol. Its IUPAC name is copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene.

Molecular Properties

Compound Namecopper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
PubChem CID139264095
Molecular FormulaC9H10CuF8O3P
Molecular Weight412.68 g/mol
Exact Mass411.95
IUPAC Namecopper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)/C(=[C-]/C(F)(F)F)C(F)(F)F.[Cu+]
InChIInChI=1S/C9H10F8O3P.Cu/c1-3-19-21(18,20-4-2)9(16,17)6(8(13,14)15)5-7(10,11)12;/h3-4H2,1-2H3;/q-1;+1
InChIKeySQECIZXLXHFNBM-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
The IUPAC name of copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene (CID 139264095) is copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene.
What is the SMILES notation for copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
The canonical SMILES for copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene is CCOP(=O)(OCC)C(F)(F)/C(=[C-]/C(F)(F)F)C(F)(F)F.[Cu+].
What is the InChIKey of copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
The InChIKey is SQECIZXLXHFNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F8O3P.Cu/c1-3-19-21(18,20-4-2)9(16,17)6(8(13,14)15)5-7(10,11)12;/h3-4H2,1-2H3;/q-1;+1.
What are the key properties of copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene?
copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene has a molecular weight of 412.68 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene is sourced from PubChem (CID 139264095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).