2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline

C10H10F5NO2S — CID 23123767

IUPAC2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)C(F)(F)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C10H10F5NO2S/c1-5-3-7(4-6(2)8(5)16)19(17,18)10(14,15)9(11,12)13/h3-4H,16H2,1-2H3
InChIKeyRPEAPWPHTRUAGI-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.81
Rot. Bonds2

About 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline

2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline (PubChem CID 23123767) has the molecular formula C10H10F5NO2S and a molecular weight of 303.25 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline.

Molecular Properties

Compound Name2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
PubChem CID23123767
Molecular FormulaC10H10F5NO2S
Molecular Weight303.25 g/mol
Exact Mass303.04
IUPAC Name2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)C(F)(F)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C10H10F5NO2S/c1-5-3-7(4-6(2)8(5)16)19(17,18)10(14,15)9(11,12)13/h3-4H,16H2,1-2H3
InChIKeyRPEAPWPHTRUAGI-UHFFFAOYSA-N
XLogP2.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline?
The IUPAC name of 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline (CID 23123767) is 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline.
What is the SMILES notation for 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline?
The canonical SMILES for 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline is Cc1cc(S(=O)(=O)C(F)(F)C(F)(F)F)cc(C)c1N.
What is the InChIKey of 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline?
The InChIKey is RPEAPWPHTRUAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5NO2S/c1-5-3-7(4-6(2)8(5)16)19(17,18)10(14,15)9(11,12)13/h3-4H,16H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline?
2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline has a molecular weight of 303.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline is sourced from PubChem (CID 23123767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).