1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone

C11H13F3O — CID 45081168

IUPAC1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
SMILESC=CC12CCC(C(=O)C(F)(F)F)(CC1)C2
InChIInChI=1S/C11H13F3O/c1-2-9-3-5-10(7-9,6-4-9)8(15)11(12,13)14/h2H,1,3-7H2
InChIKeyGUEYPDBEPVIPRO-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.25
Rot. Bonds2

About 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone

1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone (PubChem CID 45081168) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
PubChem CID45081168
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
SMILESC=CC12CCC(C(=O)C(F)(F)F)(CC1)C2
InChIInChI=1S/C11H13F3O/c1-2-9-3-5-10(7-9,6-4-9)8(15)11(12,13)14/h2H,1,3-7H2
InChIKeyGUEYPDBEPVIPRO-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.25
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-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone (CID 45081168) is 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone is C=CC12CCC(C(=O)C(F)(F)F)(CC1)C2.
What is the InChIKey of 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
The InChIKey is GUEYPDBEPVIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-2-9-3-5-10(7-9,6-4-9)8(15)11(12,13)14/h2H,1,3-7H2.
What are the key properties of 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone has a molecular weight of 218.22 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 45081168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).