2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline

C15H14FNO2S — CID 81184367

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H14FNO2S/c16-12-5-6-15(14(17)8-12)20(18,19)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2
InChIKeyGDJXKNPAWGESRL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.52
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline (PubChem CID 81184367) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline
PubChem CID81184367
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)(=O)CC1Cc2ccccc21
InChIInChI=1S/C15H14FNO2S/c16-12-5-6-15(14(17)8-12)20(18,19)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2
InChIKeyGDJXKNPAWGESRL-UHFFFAOYSA-N
XLogP2.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline (CID 81184367) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline is Nc1cc(F)ccc1S(=O)(=O)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline?
The InChIKey is GDJXKNPAWGESRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-12-5-6-15(14(17)8-12)20(18,19)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline has a molecular weight of 291.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-5-fluoroaniline is sourced from PubChem (CID 81184367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).