3-[2-(trifluoromethoxy)ethylsulfonyl]aniline

C9H10F3NO3S — CID 81180478

IUPAC3-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)CCOC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO3S/c10-9(11,12)16-4-5-17(14,15)8-3-1-2-7(13)6-8/h1-3,6H,4-5,13H2
InChIKeyQRDVKQBPXHQNOT-UHFFFAOYSA-N
MW269.24 g/mol
LogP1.58
Rot. Bonds4

About 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline

3-[2-(trifluoromethoxy)ethylsulfonyl]aniline (PubChem CID 81180478) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethylsulfonyl]aniline
PubChem CID81180478
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name3-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)CCOC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO3S/c10-9(11,12)16-4-5-17(14,15)8-3-1-2-7(13)6-8/h1-3,6H,4-5,13H2
InChIKeyQRDVKQBPXHQNOT-UHFFFAOYSA-N
XLogP1.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
3-(2-ethylsulfonylethylsulfonyl)aniline
CID 81180203
3-(3-methylsulfonylpropylsulfonyl)aniline
CID 81181376
3-(3-aminophenyl)sulfonylpropanamide
CID 81180746
3-(2-fluoropropylsulfonyl)aniline
CID 84682679
3-(3-aminophenyl)sulfonyl-N-methylpropanamide
CID 81180826
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673
4-(3-aminophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81180754
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
3-[2-(4-nitrophenyl)ethylsulfonyl]aniline
CID 81174608
3-(difluoromethylsulfonyl)aniline
CID 102538435
3-(3-aminophenyl)sulfonyl-N-cyclopropylpropanamide
CID 81181099

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The IUPAC name of 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline (CID 81180478) is 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline is Nc1cccc(S(=O)(=O)CCOC(F)(F)F)c1.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The InChIKey is QRDVKQBPXHQNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c10-9(11,12)16-4-5-17(14,15)8-3-1-2-7(13)6-8/h1-3,6H,4-5,13H2.
What are the key properties of 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
3-[2-(trifluoromethoxy)ethylsulfonyl]aniline has a molecular weight of 269.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 81180478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).