[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate

C13H12F6O4 — CID 142798141

IUPAC[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate
SMILESO=C(OC1C=CCC(C(F)(F)F)O1)C1C=CCC(C(F)(F)F)O1
InChIInChI=1S/C13H12F6O4/c14-12(15,16)8-4-1-3-7(21-8)11(20)23-10-6-2-5-9(22-10)13(17,18)19/h1-3,6-10H,4-5H2
InChIKeyRSEVLGYPPHVGSO-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.04
Rot. Bonds2

About [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate

[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 142798141) has the molecular formula C13H12F6O4 and a molecular weight of 346.22 g/mol. Its IUPAC name is [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID142798141
Molecular FormulaC13H12F6O4
Molecular Weight346.22 g/mol
Exact Mass346.06
IUPAC Name[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate
SMILESO=C(OC1C=CCC(C(F)(F)F)O1)C1C=CCC(C(F)(F)F)O1
InChIInChI=1S/C13H12F6O4/c14-12(15,16)8-4-1-3-7(21-8)11(20)23-10-6-2-5-9(22-10)13(17,18)19/h1-3,6-10H,4-5H2
InChIKeyRSEVLGYPPHVGSO-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate (CID 142798141) is [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate is O=C(OC1C=CCC(C(F)(F)F)O1)C1C=CCC(C(F)(F)F)O1.
What is the InChIKey of [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RSEVLGYPPHVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O4/c14-12(15,16)8-4-1-3-7(21-8)11(20)23-10-6-2-5-9(22-10)13(17,18)19/h1-3,6-10H,4-5H2.
What are the key properties of [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate?
[2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-yl] 2-(trifluoromethyl)-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 142798141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).