8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene

C18H19F3O — CID 75046139

IUPAC8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene
SMILESCOC1(C)CC2(C)C=CC1C=C2c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3O/c1-16-9-8-12(17(2,11-16)22-3)10-15(16)13-6-4-5-7-14(13)18(19,20)21/h4-10,12H,11H2,1-3H3
InChIKeyYQONEBBYYNOCPG-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.09
Rot. Bonds2

About 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene

8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene (PubChem CID 75046139) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene
PubChem CID75046139
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene
SMILESCOC1(C)CC2(C)C=CC1C=C2c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3O/c1-16-9-8-12(17(2,11-16)22-3)10-15(16)13-6-4-5-7-14(13)18(19,20)21/h4-10,12H,11H2,1-3H3
InChIKeyYQONEBBYYNOCPG-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.09
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 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene (CID 75046139) is 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene is COC1(C)CC2(C)C=CC1C=C2c1ccccc1C(F)(F)F.
What is the InChIKey of 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene?
The InChIKey is YQONEBBYYNOCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-16-9-8-12(17(2,11-16)22-3)10-15(16)13-6-4-5-7-14(13)18(19,20)21/h4-10,12H,11H2,1-3H3.
What are the key properties of 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene?
8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene has a molecular weight of 308.34 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1,8-dimethyl-2-[2-(trifluoromethyl)phenyl]bicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 75046139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).