(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene

C10H13F8O3P — CID 139264097

IUPAC(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)/C(=C(\C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F8O3P/c1-4-20-22(19,21-5-2)10(17,18)7(9(14,15)16)6(3)8(11,12)13/h4-5H2,1-3H3/b7-6+
InChIKeyGGAATVLBAMTPLK-VOTSOKGWSA-N
MW364.17 g/mol
LogP5.29
Rot. Bonds6

About (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene

(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene (PubChem CID 139264097) has the molecular formula C10H13F8O3P and a molecular weight of 364.17 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
PubChem CID139264097
Molecular FormulaC10H13F8O3P
Molecular Weight364.17 g/mol
Exact Mass364.05
IUPAC Name(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
SMILESCCOP(=O)(OCC)C(F)(F)/C(=C(\C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F8O3P/c1-4-20-22(19,21-5-2)10(17,18)7(9(14,15)16)6(3)8(11,12)13/h4-5H2,1-3H3/b7-6+
InChIKeyGGAATVLBAMTPLK-VOTSOKGWSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.17
LogP ≤ 55.29
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'}

Analyze (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
The IUPAC name of (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene (CID 139264097) is (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
The canonical SMILES for (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene is CCOP(=O)(OCC)C(F)(F)/C(=C(\C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
The InChIKey is GGAATVLBAMTPLK-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H13F8O3P/c1-4-20-22(19,21-5-2)10(17,18)7(9(14,15)16)6(3)8(11,12)13/h4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene has a molecular weight of 364.17 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene is sourced from PubChem (CID 139264097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).