(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene

C12H17F8O3P — CID 100985719

IUPAC(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
SMILESC/C(=C(/C(F)(F)F)C(F)(F)P(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C12H17F8O3P/c1-6(2)22-24(21,23-7(3)4)12(19,20)9(11(16,17)18)8(5)10(13,14)15/h6-7H,1-5H3/b9-8+
InChIKeyMREFOYJDFAZMLR-CMDGGOBGSA-N
MW392.22 g/mol
LogP6.06
Rot. Bonds6

About (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene

(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene (PubChem CID 100985719) has the molecular formula C12H17F8O3P and a molecular weight of 392.22 g/mol. Its IUPAC name is (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene.

Molecular Properties

Compound Name(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
PubChem CID100985719
Molecular FormulaC12H17F8O3P
Molecular Weight392.22 g/mol
Exact Mass392.08
IUPAC Name(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene
SMILESC/C(=C(/C(F)(F)F)C(F)(F)P(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C12H17F8O3P/c1-6(2)22-24(21,23-7(3)4)12(19,20)9(11(16,17)18)8(5)10(13,14)15/h6-7H,1-5H3/b9-8+
InChIKeyMREFOYJDFAZMLR-CMDGGOBGSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.22
LogP ≤ 56.06
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

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
2-[Di(propan-2-yloxy)phosphorylmethyl]-1,1,1-trifluoro-3-methylbut-2-ene
CID 10040568
2-Diethoxyphosphoryl-1,1,1-trifluoro-4-methylpenta-2,3-diene
CID 102260717
2-[1,1,1,3,3,3-Hexafluoropropan-2-yloxy(1,1,1-trifluoropropan-2-yloxy)phosphoryl]-2-methylpropane
CID 58320049
2-[Bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phosphoryl]-2-methylpropane
CID 126706293
2-(Diethoxyphosphorylmethyl)-1,1,1-trifluoro-3-methylbut-2-ene
CID 10265338
(E)-1-diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 100985718
1-Diethoxyphosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 139264096
Copper(1+);1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 177613236
1-Di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-2-(trifluoromethyl)but-2-ene
CID 177613237

Frequently Asked Questions

What is the IUPAC name of (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
The IUPAC name of (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene (CID 100985719) is (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene.
What is the SMILES notation for (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
The canonical SMILES for (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene is C/C(=C(/C(F)(F)F)C(F)(F)P(=O)(OC(C)C)OC(C)C)C(F)(F)F.
What is the InChIKey of (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
The InChIKey is MREFOYJDFAZMLR-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17F8O3P/c1-6(2)22-24(21,23-7(3)4)12(19,20)9(11(16,17)18)8(5)10(13,14)15/h6-7H,1-5H3/b9-8+.
What are the key properties of (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene?
(E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene has a molecular weight of 392.22 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-di(propan-2-yloxy)phosphoryl-1,1,4,4,4-pentafluoro-3-methyl-2-(trifluoromethyl)but-2-ene is sourced from PubChem (CID 100985719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).