[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

C10H8F6O4 — CID 162068165

IUPAC[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(OC(=O)C(F)(F)F)C=CCCC1)C(F)(F)F
InChIInChI=1S/C10H8F6O4/c11-9(12,13)6(17)19-8(4-2-1-3-5-8)20-7(18)10(14,15)16/h2,4H,1,3,5H2
InChIKeyZASMIUCBTDQHMN-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.63
Rot. Bonds2

About [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (PubChem CID 162068165) has the molecular formula C10H8F6O4 and a molecular weight of 306.16 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
PubChem CID162068165
Molecular FormulaC10H8F6O4
Molecular Weight306.16 g/mol
Exact Mass306.03
IUPAC Name[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(OC(=O)C(F)(F)F)C=CCCC1)C(F)(F)F
InChIInChI=1S/C10H8F6O4/c11-9(12,13)6(17)19-8(4-2-1-3-5-8)20-7(18)10(14,15)16/h2,4H,1,3,5H2
InChIKeyZASMIUCBTDQHMN-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (CID 162068165) is [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is O=C(OC1(OC(=O)C(F)(F)F)C=CCCC1)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZASMIUCBTDQHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O4/c11-9(12,13)6(17)19-8(4-2-1-3-5-8)20-7(18)10(14,15)16/h2,4H,1,3,5H2.
What are the key properties of [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 306.16 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).