2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C15H13F3O — CID 101128587

IUPAC2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESO=C([C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2)C(F)(F)F
InChIInChI=1S/C15H13F3O/c16-15(17,18)14(19)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11+,12+,13+/m1/s1
InChIKeyFSOLKNDARWNRJB-VOAKCMCISA-N
MW266.26 g/mol
LogP3.72
Rot. Bonds2

About 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 101128587) has the molecular formula C15H13F3O and a molecular weight of 266.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID101128587
Molecular FormulaC15H13F3O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESO=C([C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2)C(F)(F)F
InChIInChI=1S/C15H13F3O/c16-15(17,18)14(19)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11+,12+,13+/m1/s1
InChIKeyFSOLKNDARWNRJB-VOAKCMCISA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.72
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 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 101128587) is 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is O=C([C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is FSOLKNDARWNRJB-VOAKCMCISA-N. The full InChI is InChI=1S/C15H13F3O/c16-15(17,18)14(19)13-11-7-6-10(8-11)12(13)9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11+,12+,13+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 266.26 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 101128587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).