4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline

C11H14F3NO3S — CID 61389495

IUPAC4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)CCOc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H14F3NO3S/c1-2-19(16,17)6-5-18-10-4-3-8(15)7-9(10)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyADERWRYNKRDMDF-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.10
Rot. Bonds5

About 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline

4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline (PubChem CID 61389495) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline
PubChem CID61389495
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)CCOc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H14F3NO3S/c1-2-19(16,17)6-5-18-10-4-3-8(15)7-9(10)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3
InChIKeyADERWRYNKRDMDF-UHFFFAOYSA-N
XLogP2.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.10
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-(2-ethylsulfonylethoxy)-4-methoxyaniline
CID 43807344
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63319742
3-[4-amino-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 62324537
4-(methoxymethoxy)-3-(trifluoromethyl)aniline
CID 65365194
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
4-(2-cyclobutylethoxy)-3-(trifluoromethyl)aniline
CID 106199812
1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320553
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 61389475
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
ethyl 2-[4-amino-2-(trifluoromethyl)phenoxy]pentanoate
CID 83037158

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline (CID 61389495) is 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline is CCS(=O)(=O)CCOc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline?
The InChIKey is ADERWRYNKRDMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-2-19(16,17)6-5-18-10-4-3-8(15)7-9(10)11(12,13)14/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline?
4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline has a molecular weight of 297.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethoxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61389495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).