(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene

C12H15F8O3P — CID 11003655

IUPAC(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene
SMILESC=CC/C(=C(/C(F)(F)F)C(F)(F)P(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C12H15F8O3P/c1-4-7-8(10(13,14)15)9(11(16,17)18)12(19,20)24(21,22-5-2)23-6-3/h4H,1,5-7H2,2-3H3/b9-8+
InChIKeyUGUQBCGNTJPTJX-CMDGGOBGSA-N
MW390.21 g/mol
LogP5.84
Rot. Bonds8

About (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene

(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene (PubChem CID 11003655) has the molecular formula C12H15F8O3P and a molecular weight of 390.21 g/mol. Its IUPAC name is (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene.

Molecular Properties

Compound Name(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene
PubChem CID11003655
Molecular FormulaC12H15F8O3P
Molecular Weight390.21 g/mol
Exact Mass390.06
IUPAC Name(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene
SMILESC=CC/C(=C(/C(F)(F)F)C(F)(F)P(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C12H15F8O3P/c1-4-7-8(10(13,14)15)9(11(16,17)18)12(19,20)24(21,22-5-2)23-6-3/h4H,1,5-7H2,2-3H3/b9-8+
InChIKeyUGUQBCGNTJPTJX-CMDGGOBGSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.21
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene?
The IUPAC name of (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene (CID 11003655) is (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene.
What is the SMILES notation for (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene?
The canonical SMILES for (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene is C=CC/C(=C(/C(F)(F)F)C(F)(F)P(=O)(OCC)OCC)C(F)(F)F.
What is the InChIKey of (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene?
The InChIKey is UGUQBCGNTJPTJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15F8O3P/c1-4-7-8(10(13,14)15)9(11(16,17)18)12(19,20)24(21,22-5-2)23-6-3/h4H,1,5-7H2,2-3H3/b9-8+.
What are the key properties of (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene?
(4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene has a molecular weight of 390.21 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[diethoxyphosphoryl(difluoro)methyl]-6,6,6-trifluoro-4-(trifluoromethyl)hexa-1,4-diene is sourced from PubChem (CID 11003655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).