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

C16H15F3O — CID 24767375

IUPAC1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2ccc(C(F)(F)F)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F3O/c1-9(20)14-11-2-3-12(8-11)15(14)10-4-6-13(7-5-10)16(17,18)19/h2-7,11-12,14-15H,8H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKeyPSWVPTKGPCDLLI-AYRXBEOTSA-N
MW280.29 g/mol
LogP4.20
Rot. Bonds2

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

1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 24767375) has the molecular formula C16H15F3O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID24767375
Molecular FormulaC16H15F3O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2ccc(C(F)(F)F)cc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F3O/c1-9(20)14-11-2-3-12(8-11)15(14)10-4-6-13(7-5-10)16(17,18)19/h2-7,11-12,14-15H,8H2,1H3/t11-,12+,14-,15-/m1/s1
InChIKeyPSWVPTKGPCDLLI-AYRXBEOTSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.20
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-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 24767375) is 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@H]1[C@H](c2ccc(C(F)(F)F)cc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is PSWVPTKGPCDLLI-AYRXBEOTSA-N. The full InChI is InChI=1S/C16H15F3O/c1-9(20)14-11-2-3-12(8-11)15(14)10-4-6-13(7-5-10)16(17,18)19/h2-7,11-12,14-15H,8H2,1H3/t11-,12+,14-,15-/m1/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 280.29 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 24767375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).