8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene

C14H16FNO2S — CID 73168819

IUPAC8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(Cc1cccc(F)c1)N1C2C=CCC1CC2
InChIInChI=1S/C14H16FNO2S/c15-12-4-1-3-11(9-12)10-19(17,18)16-13-5-2-6-14(16)8-7-13/h1-5,9,13-14H,6-8,10H2
InChIKeySGQXVSDTJVLYFV-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.45
Rot. Bonds3

About 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene

8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 73168819) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID73168819
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(Cc1cccc(F)c1)N1C2C=CCC1CC2
InChIInChI=1S/C14H16FNO2S/c15-12-4-1-3-11(9-12)10-19(17,18)16-13-5-2-6-14(16)8-7-13/h1-5,9,13-14H,6-8,10H2
InChIKeySGQXVSDTJVLYFV-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene (CID 73168819) is 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene is O=S(=O)(Cc1cccc(F)c1)N1C2C=CCC1CC2.
What is the InChIKey of 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is SGQXVSDTJVLYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c15-12-4-1-3-11(9-12)10-19(17,18)16-13-5-2-6-14(16)8-7-13/h1-5,9,13-14H,6-8,10H2.
What are the key properties of 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene?
8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 281.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methylsulfonyl]-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 73168819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).