1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene

C12H19F6O3P — CID 175746298

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
SMILESCCCCCCC=CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H19F6O3P/c1-2-3-4-5-6-7-8-22(19,20-9-11(13,14)15)21-10-12(16,17)18/h7-8H,2-6,9-10H2,1H3
InChIKeyIUSUVTGXEDMBAN-UHFFFAOYSA-N
MW356.24 g/mol
LogP5.82
Rot. Bonds10

About 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene (PubChem CID 175746298) has the molecular formula C12H19F6O3P and a molecular weight of 356.24 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
PubChem CID175746298
Molecular FormulaC12H19F6O3P
Molecular Weight356.24 g/mol
Exact Mass356.10
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
SMILESCCCCCCC=CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H19F6O3P/c1-2-3-4-5-6-7-8-22(19,20-9-11(13,14)15)21-10-12(16,17)18/h7-8H,2-6,9-10H2,1H3
InChIKeyIUSUVTGXEDMBAN-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.24
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-diethoxyphosphoryloct-1-ene
CID 11032225
Diethyl undec-10-en-1-ylphosphonate
CID 23420214
(E)-1-diethoxyphosphoryl-3-fluorohex-1-ene
CID 11322355
(E)-1-diethoxyphosphoryl-1-fluoronon-2-ene
CID 15449246
6-Diethoxyphosphorylhept-1-ene
CID 85795853
Phosphonic acid, 7-octenyl-, diethyl ester
CID 10682001
(E)-1-diethoxyphosphorylhept-1-ene
CID 10879051
Diethyl oct-1-en-1-ylphosphonate
CID 54302676
4-[Ethyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
CID 87623809
4-[Butyl(1,1,1-trifluoropent-4-en-2-yloxy)phosphoryl]oxy-5,5,5-trifluoropent-1-ene
CID 87624874
16-Diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14-pentacosafluorohexadec-7-ene
CID 153626630
Hex-1-enyl-oxo-(2,2,2-trifluoroethoxy)phosphanium
CID 154510730

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene (CID 175746298) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene is CCCCCCC=CP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
The InChIKey is IUSUVTGXEDMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F6O3P/c1-2-3-4-5-6-7-8-22(19,20-9-11(13,14)15)21-10-12(16,17)18/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene has a molecular weight of 356.24 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene is sourced from PubChem (CID 175746298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).