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

C11H13F3O — CID 45081171

IUPAC1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
SMILESC=CC12CCC(CC1C(=O)C(F)(F)F)C2
InChIInChI=1S/C11H13F3O/c1-2-10-4-3-7(6-10)5-8(10)9(15)11(12,13)14/h2,7-8H,1,3-6H2
InChIKeyHIFRNSOTWUWKJL-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.11
Rot. Bonds2

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

1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone (PubChem CID 45081171) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
PubChem CID45081171
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
SMILESC=CC12CCC(CC1C(=O)C(F)(F)F)C2
InChIInChI=1S/C11H13F3O/c1-2-10-4-3-7(6-10)5-8(10)9(15)11(12,13)14/h2,7-8H,1,3-6H2
InChIKeyHIFRNSOTWUWKJL-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,7-Dimethyl-1-vinylbicyclo[2.2.1]heptan-2-one
CID 577600
3-Allylnorcamphor, (1S-exo)-
CID 11008091
3-Allylnorcamphor, (1R-exo)-
CID 14134640
1-(2-Ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
CID 145856327
2,2,2-Trifluoro-1-(2-prop-1-en-2-yl-2-bicyclo[2.2.1]heptanyl)ethanone
CID 145856388
4-(2-Bicyclo[2.2.1]heptanyl)-3,3,4-trifluoro-5-methylhex-5-en-2-one
CID 148346851
Bicyclo[2.2.1]heptan-2-one, 1-ethenyl-7,7-dimethyl-, (1S,4R)-
CID 11084219
(1r,4r)-7,7-Dimethyl-1-vinylnorbornan-2-one
CID 14413531
2,3-Divinylnorbornan-7-one
CID 101726890
Exo-3-allyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
CID 129755450
1-(4-Ethenyl-1-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
CID 45081168
1-(5-Ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
CID 45081169

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone (CID 45081171) is 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone is C=CC12CCC(CC1C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
The InChIKey is HIFRNSOTWUWKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-2-10-4-3-7(6-10)5-8(10)9(15)11(12,13)14/h2,7-8H,1,3-6H2.
What are the key properties of 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone?
1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone has a molecular weight of 218.22 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 45081171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).