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

C12H19F6O3P — CID 175713391

IUPAC2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
SMILESC=C(CCCCCC)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H19F6O3P/c1-3-4-5-6-7-10(2)22(19,20-8-11(13,14)15)21-9-12(16,17)18/h2-9H2,1H3
InChIKeyPXOKWJFGLVUTQI-UHFFFAOYSA-N
MW356.24 g/mol
LogP5.82
Rot. Bonds10

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

2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene (PubChem CID 175713391) has the molecular formula C12H19F6O3P and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene.

Molecular Properties

Compound Name2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
PubChem CID175713391
Molecular FormulaC12H19F6O3P
Molecular Weight356.24 g/mol
Exact Mass356.10
IUPAC Name2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
SMILESC=C(CCCCCC)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H19F6O3P/c1-3-4-5-6-7-10(2)22(19,20-8-11(13,14)15)21-9-12(16,17)18/h2-9H2,1H3
InChIKeyPXOKWJFGLVUTQI-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
The IUPAC name of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene (CID 175713391) is 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene.
What is the SMILES notation for 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
The canonical SMILES for 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene is C=C(CCCCCC)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
The InChIKey is PXOKWJFGLVUTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F6O3P/c1-3-4-5-6-7-10(2)22(19,20-8-11(13,14)15)21-9-12(16,17)18/h2-9H2,1H3.
What are the key properties of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene?
2-[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 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene is sourced from PubChem (CID 175713391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).