2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline

C10H12F3NO3S — CID 81176313

IUPAC2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESCCOCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NO3S/c1-2-17-6-18(15,16)9-4-3-7(5-8(9)14)10(11,12)13/h3-5H,2,6,14H2,1H3
InChIKeyHOESTSHOQYQKHZ-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.06
Rot. Bonds4

About 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline

2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline (PubChem CID 81176313) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
PubChem CID81176313
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
SMILESCCOCS(=O)(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NO3S/c1-2-17-6-18(15,16)9-4-3-7(5-8(9)14)10(11,12)13/h3-5H,2,6,14H2,1H3
InChIKeyHOESTSHOQYQKHZ-UHFFFAOYSA-N
XLogP2.06
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
CID 115943806
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81175070
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-ethylacetamide
CID 81174568
2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
CID 114526886
ethyl 2-[[2-amino-4-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61457117
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176179
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176183
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81174929
4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
CID 106706719
2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline
CID 81176184
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline (CID 81176313) is 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline is CCOCS(=O)(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline?
The InChIKey is HOESTSHOQYQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-2-17-6-18(15,16)9-4-3-7(5-8(9)14)10(11,12)13/h3-5H,2,6,14H2,1H3.
What are the key properties of 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline?
2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline has a molecular weight of 283.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81176313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).