4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline

C15H13F2NO2S — CID 66396037

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)CC2Cc3ccccc32)c(F)c1
InChIInChI=1S/C15H13F2NO2S/c16-13-6-11(18)7-14(17)15(13)21(19,20)8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8,18H2
InChIKeyRIQAKMZPGRDAJT-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.66
Rot. Bonds3

About 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline (PubChem CID 66396037) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline
PubChem CID66396037
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline
SMILESNc1cc(F)c(S(=O)(=O)CC2Cc3ccccc32)c(F)c1
InChIInChI=1S/C15H13F2NO2S/c16-13-6-11(18)7-14(17)15(13)21(19,20)8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8,18H2
InChIKeyRIQAKMZPGRDAJT-UHFFFAOYSA-N
XLogP2.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.66
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 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline (CID 66396037) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline is Nc1cc(F)c(S(=O)(=O)CC2Cc3ccccc32)c(F)c1.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline?
The InChIKey is RIQAKMZPGRDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c16-13-6-11(18)7-14(17)15(13)21(19,20)8-10-5-9-3-1-2-4-12(9)10/h1-4,6-7,10H,5,8,18H2.
What are the key properties of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline has a molecular weight of 309.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfonyl)-3,5-difluoroaniline is sourced from PubChem (CID 66396037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).