4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene

C12H17F6O3P — CID 87623809

IUPAC4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
SMILESC=CCC(OP(=O)(CC)OC(CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6O3P/c1-4-7-9(11(13,14)15)20-22(19,6-3)21-10(8-5-2)12(16,17)18/h4-5,9-10H,1-2,6-8H2,3H3
InChIKeyNXGJSVSLDBFLOH-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.25
Rot. Bonds9

About 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene

4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene (PubChem CID 87623809) has the molecular formula C12H17F6O3P and a molecular weight of 354.23 g/mol. Its IUPAC name is 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene.

Molecular Properties

Compound Name4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
PubChem CID87623809
Molecular FormulaC12H17F6O3P
Molecular Weight354.23 g/mol
Exact Mass354.08
IUPAC Name4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
SMILESC=CCC(OP(=O)(CC)OC(CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6O3P/c1-4-7-9(11(13,14)15)20-22(19,6-3)21-10(8-5-2)12(16,17)18/h4-5,9-10H,1-2,6-8H2,3H3
InChIKeyNXGJSVSLDBFLOH-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.23
LogP ≤ 55.25
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 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
The IUPAC name of 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene (CID 87623809) is 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene.
What is the SMILES notation for 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
The canonical SMILES for 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene is C=CCC(OP(=O)(CC)OC(CC=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
The InChIKey is NXGJSVSLDBFLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6O3P/c1-4-7-9(11(13,14)15)20-22(19,6-3)21-10(8-5-2)12(16,17)18/h4-5,9-10H,1-2,6-8H2,3H3.
What are the key properties of 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene?
4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene has a molecular weight of 354.23 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene is sourced from PubChem (CID 87623809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).