5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene

C12H14F9O3P — CID 91281354

IUPAC5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene
SMILESC=CCC(OP(=O)(CC(F)(F)F)OC(CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F9O3P/c1-3-5-8(11(16,17)18)23-25(22,7-10(13,14)15)24-9(6-4-2)12(19,20)21/h3-4,8-9H,1-2,5-7H2
InChIKeyPAFAJMUAFOMEOP-UHFFFAOYSA-N
MW408.20 g/mol
LogP5.79
Rot. Bonds9

About 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene

5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene (PubChem CID 91281354) has the molecular formula C12H14F9O3P and a molecular weight of 408.20 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene.

Molecular Properties

Compound Name5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene
PubChem CID91281354
Molecular FormulaC12H14F9O3P
Molecular Weight408.20 g/mol
Exact Mass408.05
IUPAC Name5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene
SMILESC=CCC(OP(=O)(CC(F)(F)F)OC(CC=C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F9O3P/c1-3-5-8(11(16,17)18)23-25(22,7-10(13,14)15)24-9(6-4-2)12(19,20)21/h3-4,8-9H,1-2,5-7H2
InChIKeyPAFAJMUAFOMEOP-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.20
LogP ≤ 55.79
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 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene?
The IUPAC name of 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene (CID 91281354) is 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene.
What is the SMILES notation for 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene?
The canonical SMILES for 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene is C=CCC(OP(=O)(CC(F)(F)F)OC(CC=C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene?
The InChIKey is PAFAJMUAFOMEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F9O3P/c1-3-5-8(11(16,17)18)23-25(22,7-10(13,14)15)24-9(6-4-2)12(19,20)21/h3-4,8-9H,1-2,5-7H2.
What are the key properties of 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene?
5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene has a molecular weight of 408.20 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-[2,2,2-trifluoroethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxypent-1-ene is sourced from PubChem (CID 91281354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).