4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline

C8H7F4NO2S — CID 81183095

IUPAC4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
SMILESNc1ccc(F)cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H7F4NO2S/c9-5-1-2-6(13)7(3-5)16(14,15)4-8(10,11)12/h1-3H,4,13H2
InChIKeyVXGYTBQPWSWNDP-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.74
Rot. Bonds2

About 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline

4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline (PubChem CID 81183095) has the molecular formula C8H7F4NO2S and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
PubChem CID81183095
Molecular FormulaC8H7F4NO2S
Molecular Weight257.21 g/mol
Exact Mass257.01
IUPAC Name4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
SMILESNc1ccc(F)cc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H7F4NO2S/c9-5-1-2-6(13)7(3-5)16(14,15)4-8(10,11)12/h1-3H,4,13H2
InChIKeyVXGYTBQPWSWNDP-UHFFFAOYSA-N
XLogP1.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
2-(2-amino-5-fluorophenyl)sulfonylacetamide
CID 81182832
4-fluoro-2-(4-methylpentylsulfonyl)aniline
CID 83163308
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylbutan-2-ol
CID 114250018
4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline
CID 81182836
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
CID 102621897
2-amino-5-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61106619
2-(2-amino-5-fluorophenyl)sulfonyl-N-methylacetamide
CID 81182916
4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192768
2-(2-amino-5-fluorophenyl)sulfonyl-N-propylacetamide
CID 81183009
5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
CID 81183168
2-amino-N-[2-(dimethylamino)ethyl]-5-fluoro-N-methylbenzenesulfonamide
CID 55226364

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline (CID 81183095) is 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline is Nc1ccc(F)cc1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
The InChIKey is VXGYTBQPWSWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NO2S/c9-5-1-2-6(13)7(3-5)16(14,15)4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline?
4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline has a molecular weight of 257.21 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline is sourced from PubChem (CID 81183095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).