5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

C12H16F3NO3S — CID 81191592

IUPAC5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESCc1ccc(S(=O)(=O)CCCOCC(F)(F)F)c(N)c1
InChIInChI=1S/C12H16F3NO3S/c1-9-3-4-11(10(16)7-9)20(17,18)6-2-5-19-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyGAAYLFQZBWKCTO-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.32
Rot. Bonds6

About 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (PubChem CID 81191592) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
PubChem CID81191592
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESCc1ccc(S(=O)(=O)CCCOCC(F)(F)F)c(N)c1
InChIInChI=1S/C12H16F3NO3S/c1-9-3-4-11(10(16)7-9)20(17,18)6-2-5-19-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyGAAYLFQZBWKCTO-UHFFFAOYSA-N
XLogP2.32
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
2-(2-butoxyethylsulfonyl)-5-methylaniline
CID 81191854
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
CID 106706719
4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
CID 115519811
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 61490332
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
CID 115943806
2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
CID 114526886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The IUPAC name of 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (CID 81191592) is 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The canonical SMILES for 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is Cc1ccc(S(=O)(=O)CCCOCC(F)(F)F)c(N)c1.
What is the InChIKey of 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The InChIKey is GAAYLFQZBWKCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9-3-4-11(10(16)7-9)20(17,18)6-2-5-19-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3.
What are the key properties of 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline has a molecular weight of 311.33 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 81191592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).