4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline

C11H13F4NO2S — CID 106294314

IUPAC4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H13F4NO2S/c1-2-19(17,18)9-5-3-8(4-6-9)16-7-11(14,15)10(12)13/h3-6,10,16H,2,7H2,1H3
InChIKeyVZRDBKXMOLOUQY-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.79
Rot. Bonds6

About 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline

4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline (PubChem CID 106294314) has the molecular formula C11H13F4NO2S and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline
PubChem CID106294314
Molecular FormulaC11H13F4NO2S
Molecular Weight299.29 g/mol
Exact Mass299.06
IUPAC Name4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H13F4NO2S/c1-2-19(17,18)9-5-3-8(4-6-9)16-7-11(14,15)10(12)13/h3-6,10,16H,2,7H2,1H3
InChIKeyVZRDBKXMOLOUQY-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
N-(2,2-dimethylbutyl)-4-ethylsulfonylaniline
CID 103462508
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
3-(4-ethylsulfonylanilino)-N,2,2-trimethylpropanamide
CID 102846503
4-ethylsulfonyl-N-pentylaniline
CID 43453358
N-(2,3-dimethylbutyl)-4-ethylsulfonylaniline
CID 64596945
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
CID 113250557
1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
CID 102846374
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
The IUPAC name of 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline (CID 106294314) is 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
The canonical SMILES for 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline is CCS(=O)(=O)c1ccc(NCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
The InChIKey is VZRDBKXMOLOUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2S/c1-2-19(17,18)9-5-3-8(4-6-9)16-7-11(14,15)10(12)13/h3-6,10,16H,2,7H2,1H3.
What are the key properties of 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline?
4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline has a molecular weight of 299.29 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(2,2,3,3-tetrafluoropropyl)aniline is sourced from PubChem (CID 106294314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).