2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline

C13H18F3NO3S — CID 115943806

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)20-6-7-21(18,19)11-5-4-9(8-10(11)17)13(14,15)16/h4-5,8H,6-7,17H2,1-3H3
InChIKeyMYYAJAQXECSBTK-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline

2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline (PubChem CID 115943806) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
PubChem CID115943806
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
SMILESCC(C)(C)OCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)20-6-7-21(18,19)11-5-4-9(8-10(11)17)13(14,15)16/h4-5,8H,6-7,17H2,1-3H3
InChIKeyMYYAJAQXECSBTK-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.88
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

2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
CID 114526886
2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176313
4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]aniline
CID 112592654
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176183
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176179
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-ethylacetamide
CID 81174568
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide
CID 107303968
5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
CID 81184691
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline (CID 115943806) is 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline is CC(C)(C)OCCS(=O)(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline?
The InChIKey is MYYAJAQXECSBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-12(2,3)20-6-7-21(18,19)11-5-4-9(8-10(11)17)13(14,15)16/h4-5,8H,6-7,17H2,1-3H3.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline?
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline has a molecular weight of 325.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 115943806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).