8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione

C17H8F6O4 — CID 163673157

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione
SMILESCc1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1C(=O)OOC2=O
InChIInChI=1S/C17H8F6O4/c1-7-12-4-9(5-13(7)15(25)27-26-14(12)24)8-2-10(16(18,19)20)6-11(3-8)17(21,22)23/h2-6H,1H3
InChIKeyJEICWFJOWARZMX-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.94
Rot. Bonds1

About 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione

8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione (PubChem CID 163673157) has the molecular formula C17H8F6O4 and a molecular weight of 390.24 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione
PubChem CID163673157
Molecular FormulaC17H8F6O4
Molecular Weight390.24 g/mol
Exact Mass390.03
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione
SMILESCc1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1C(=O)OOC2=O
InChIInChI=1S/C17H8F6O4/c1-7-12-4-9(5-13(7)15(25)27-26-14(12)24)8-2-10(16(18,19)20)6-11(3-8)17(21,22)23/h2-6H,1H3
InChIKeyJEICWFJOWARZMX-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione (CID 163673157) is 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione is Cc1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1C(=O)OOC2=O.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione?
The InChIKey is JEICWFJOWARZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6O4/c1-7-12-4-9(5-13(7)15(25)27-26-14(12)24)8-2-10(16(18,19)20)6-11(3-8)17(21,22)23/h2-6H,1H3.
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione?
8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione has a molecular weight of 390.24 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]-10-methyl-3,4-dioxabicyclo[4.3.1]deca-1(9),6(10),7-triene-2,5-dione is sourced from PubChem (CID 163673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).