1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C14H10F12O — CID 15740484

IUPAC1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCCC12OC(CC)(C(C(F)(F)F)=C1C(F)(F)F)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C14H10F12O/c1-3-9-5(11(15,16)17)7(13(21,22)23)10(4-2,27-9)8(14(24,25)26)6(9)12(18,19)20/h3-4H2,1-2H3
InChIKeyZOVXYHNZDALDEW-UHFFFAOYSA-N
MW422.21 g/mol
LogP6.17
Rot. Bonds2

About 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 15740484) has the molecular formula C14H10F12O and a molecular weight of 422.21 g/mol. Its IUPAC name is 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID15740484
Molecular FormulaC14H10F12O
Molecular Weight422.21 g/mol
Exact Mass422.05
IUPAC Name1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCCC12OC(CC)(C(C(F)(F)F)=C1C(F)(F)F)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C14H10F12O/c1-3-9-5(11(15,16)17)7(13(21,22)23)10(4-2,27-9)8(14(24,25)26)6(9)12(18,19)20/h3-4H2,1-2H3
InChIKeyZOVXYHNZDALDEW-UHFFFAOYSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.21
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 15740484) is 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is CCC12OC(CC)(C(C(F)(F)F)=C1C(F)(F)F)C(C(F)(F)F)=C2C(F)(F)F.
What is the InChIKey of 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is ZOVXYHNZDALDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O/c1-3-9-5(11(15,16)17)7(13(21,22)23)10(4-2,27-9)8(14(24,25)26)6(9)12(18,19)20/h3-4H2,1-2H3.
What are the key properties of 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 422.21 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-2,3,5,6-tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 15740484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).