1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C15H15FO — CID 11368210

IUPAC1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@]1(c2ccc(F)cc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15FO/c1-10(17)15(9-11-2-3-13(15)8-11)12-4-6-14(16)7-5-12/h2-7,11,13H,8-9H2,1H3/t11-,13+,15+/m0/s1
InChIKeyDTHLPKHWQZKULB-NJZAAPMLSA-N
MW230.28 g/mol
LogP3.25
Rot. Bonds2

About 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 11368210) has the molecular formula C15H15FO and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID11368210
Molecular FormulaC15H15FO
Molecular Weight230.28 g/mol
Exact Mass230.11
IUPAC Name1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@]1(c2ccc(F)cc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H15FO/c1-10(17)15(9-11-2-3-13(15)8-11)12-4-6-14(16)7-5-12/h2-7,11,13H,8-9H2,1H3/t11-,13+,15+/m0/s1
InChIKeyDTHLPKHWQZKULB-NJZAAPMLSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
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-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 11368210) is 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@@]1(c2ccc(F)cc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is DTHLPKHWQZKULB-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H15FO/c1-10(17)15(9-11-2-3-13(15)8-11)12-4-6-14(16)7-5-12/h2-7,11,13H,8-9H2,1H3/t11-,13+,15+/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 230.28 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-[(1S,2S,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 11368210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).