3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene

C14H20F3O3P — CID 87155923

IUPAC3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene
SMILESO=P(CC(F)(F)F)(OC1C=CCCC1)OC1C=CCCC1
InChIInChI=1S/C14H20F3O3P/c15-14(16,17)11-21(18,19-12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h3,5,7,9,12-13H,1-2,4,6,8,10-11H2
InChIKeyLLTLUEBCYKAZDX-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.99
Rot. Bonds5

About 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene

3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene (PubChem CID 87155923) has the molecular formula C14H20F3O3P and a molecular weight of 324.28 g/mol. Its IUPAC name is 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene.

Molecular Properties

Compound Name3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene
PubChem CID87155923
Molecular FormulaC14H20F3O3P
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene
SMILESO=P(CC(F)(F)F)(OC1C=CCCC1)OC1C=CCCC1
InChIInChI=1S/C14H20F3O3P/c15-14(16,17)11-21(18,19-12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h3,5,7,9,12-13H,1-2,4,6,8,10-11H2
InChIKeyLLTLUEBCYKAZDX-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.99
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-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene?
The IUPAC name of 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene (CID 87155923) is 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene.
What is the SMILES notation for 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene?
The canonical SMILES for 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene is O=P(CC(F)(F)F)(OC1C=CCCC1)OC1C=CCCC1.
What is the InChIKey of 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene?
The InChIKey is LLTLUEBCYKAZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3O3P/c15-14(16,17)11-21(18,19-12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h3,5,7,9,12-13H,1-2,4,6,8,10-11H2.
What are the key properties of 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene?
3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene has a molecular weight of 324.28 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-2-en-1-yloxy(2,2,2-trifluoroethyl)phosphoryl]oxycyclohexene is sourced from PubChem (CID 87155923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).