3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene

C10H13F6O3P — CID 87623348

IUPAC3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene
SMILESC=CC(OP(=O)(CC)OC(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6O3P/c1-4-7(9(11,12)13)18-20(17,6-3)19-8(5-2)10(14,15)16/h4-5,7-8H,1-2,6H2,3H3
InChIKeyUELZPLOEYLMMRJ-UHFFFAOYSA-N
MW326.17 g/mol
LogP4.47
Rot. Bonds7

About 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene

3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene (PubChem CID 87623348) has the molecular formula C10H13F6O3P and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene.

Molecular Properties

Compound Name3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene
PubChem CID87623348
Molecular FormulaC10H13F6O3P
Molecular Weight326.17 g/mol
Exact Mass326.05
IUPAC Name3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene
SMILESC=CC(OP(=O)(CC)OC(C=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6O3P/c1-4-7(9(11,12)13)18-20(17,6-3)19-8(5-2)10(14,15)16/h4-5,7-8H,1-2,6H2,3H3
InChIKeyUELZPLOEYLMMRJ-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 54.47
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 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
The IUPAC name of 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene (CID 87623348) is 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene.
What is the SMILES notation for 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
The canonical SMILES for 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene is C=CC(OP(=O)(CC)OC(C=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
The InChIKey is UELZPLOEYLMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6O3P/c1-4-7(9(11,12)13)18-20(17,6-3)19-8(5-2)10(14,15)16/h4-5,7-8H,1-2,6H2,3H3.
What are the key properties of 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene?
3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene has a molecular weight of 326.17 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1,1,1-trifluorobut-3-en-2-yloxy)phosphoryl]oxy-4,4,4-trifluorobut-1-ene is sourced from PubChem (CID 87623348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).