2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline

C12H17F3N2O2S — CID 114526886

IUPAC2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
SMILESCN(C)CCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H17F3N2O2S/c1-17(2)6-3-7-20(18,19)11-5-4-9(8-10(11)16)12(13,14)15/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyWEQCJZKAWGOFAB-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.01
Rot. Bonds5

About 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline

2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline (PubChem CID 114526886) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
PubChem CID114526886
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
SMILESCN(C)CCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H17F3N2O2S/c1-17(2)6-3-7-20(18,19)11-5-4-9(8-10(11)16)12(13,14)15/h4-5,8H,3,6-7,16H2,1-2H3
InChIKeyWEQCJZKAWGOFAB-UHFFFAOYSA-N
XLogP2.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.01
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

5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
CID 115943806
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176313
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176183
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176179
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-ethylacetamide
CID 81174568
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
2-amino-4-[4-(dimethylamino)butylamino]benzenesulfonamide
CID 79467510
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide
CID 107303968

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline (CID 114526886) is 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline is CN(C)CCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline?
The InChIKey is WEQCJZKAWGOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-17(2)6-3-7-20(18,19)11-5-4-9(8-10(11)16)12(13,14)15/h4-5,8H,3,6-7,16H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline?
2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline has a molecular weight of 310.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 114526886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).